Perfluorooctane sulfonic acid (CAS 2795-39-3)

Potassium perfluorooctanesulfonate

CAS 2795-39-3  ·  C₈F₁₇KO₃S  ·  MW 538.22 g/mol

Full record: Perfluorooctane sulfonic acid (CAS 2795-39-3) — Safety Data Sheet →

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3D model Potassium perfluorooctanesulfonate, CAS 2795-39-3, molecular formula C₈F₁₇KO₃S, molar mass 538.22 g/mol

Model views

  • Potassium perfluorooctanesulfonate (CAS 2795-39-3) – ball-and-stick model (flat projection), MolGod Viewer
    ball-and-stick model (flat projection)
  • Potassium perfluorooctanesulfonate (CAS 2795-39-3) – skeletal model (flat projection), MolGod Viewer
    skeletal model (flat projection)
  • Potassium perfluorooctanesulfonate (CAS 2795-39-3) – 2D structure, MolGod Viewer
    2D structure

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🖨️ 3D print model & licensePREDICTED MODEL · NOT VERIFIEDMolGod_Print3D_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/23669238
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Potassium perfluorooctanesulfonate (CAS 2795-39-3), C₈F₁₇KO₃S - 3D ball-and-stick molecular model, engraved element symbols (C F K O S), MolGod STL previewDownload image

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Potassium perfluorooctanesulfonate (CAS 2795-39-3), C₈F₁₇KO₃S - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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License & provenance ↓

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About Perfluorooctane sulfonic acid (CAS 2795-39-3)

Perfluorooctane sulfonic acid (CAS 2795-39-3) is a chemical compound registered under number CAS 2795-39-3, with the molecular formula C₈F₁₇KO₃S, and a molar mass of 538.22 g/mol.

The molecule contains 30 atoms connected by 29 chemical bonds. The full systematic IUPAC name of this compound is potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 65.6 Ų, 0 donors and 20 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC₈F₁₇KO₃S
Molar mass538.22 g/mol
IUPACpotassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESC(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F.[K+]
InChIKeyWFRUBUQWJYMMRQ-UHFFFAOYSA-M
logP (XLogP3)—
PSA65.6 Ų
HBD / HBA0 / 20
PubChem CIDCID 23669238 ↗
GHS safety

Signal word: Danger

GHS07
GHS07
GHS08
GHS08
GHS09
GHS09

H351 — Suspected of causing cancer

? — H360D

H362 — May cause harm to breast-fed children

H332 — Harmful if inhaled

H302 — Harmful if swallowed

H372 — Causes damage to organs through prolonged or repeated exposure

H411 — Toxic to aquatic life with long lasting effects

Scientific literature

Related literature

15 articles · 2 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 15)

2003: number of articles 120032007: number of articles 12008: number of articles 12009: number of articles 22012: number of articles 420122016: number of articles 12023: number of articles 32024: number of articles 12024

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
2795-39-3 · Potassium perfluorooctanesulfonate · Fluorad FC 95 · Potassium heptadecafluorooctane-1-sulfonate · 1-Octanesulfonic acid, heptadecafluoro-, potassium salt · 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-, potassium salt · E617073PI9 · DTXCID6017706 · NSC-18405 · 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-, potassium salt (1:1) · RefChem:175572 · potassium perfluorooctane sulfonate · 220-527-1 · Potassium heptadecafluoro-1-octanesulfonate · Perfluorooctanesulfonic acid potassium salt
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/23669238
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Model
Potassium perfluorooctanesulfonate · 2795-39-3
InChIKey
WFRUBUQWJYMMRQ-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Potassium perfluorooctanesulfonate (CAS 2795-39-3)
License & provenance record
Potassium perfluorooctanesulfonate (CAS 2795-39-3) →
MolGod molecule record
Potassium perfluorooctanesulfonate →
Source data
PubChem CID 23669238 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
189567091617373f202347bd19b763552e687cca600e7a229bdf1ca85ec68f82
MD5 (STL)
06c3487bca1aa65f36e3145144e2db81
MolGod Identification Number
MG_779-431-680-56
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet
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