Sodium hexanesulfonate

CAS 2832-45-3  ·  C₆H₁₃NaO₃S  ·  MW 188.22 g/mol

Loading molecule...
3D model Sodium hexanesulfonate, CAS 2832-45-3, molecular formula C₆H₁₃NaO₃S, molar mass 188.22 g/mol
About Sodium hexanesulfonate

Sodium hexanesulfonate is a chemical compound registered under number CAS 2832-45-3, with the molecular formula C₆H₁₃NaO₃S, and a molar mass of 188.22 g/mol.

The molecule contains 24 atoms connected by 23 chemical bonds. The full systematic IUPAC name of this compound is sodium hexane-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 3 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 widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₆H₁₃NaO₃S
Molar mass188.22 g/mol
IUPACsodium hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)[O-].[Na+]
InChIKeyQWSZRRAAFHGKCH-UHFFFAOYSA-M
logP (XLogP3)—
PSA65.6 Ų
HBD / HBA0 / 3
PubChem CIDCID 23677630 ↗
Scientific literature

Related literature

3 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

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

Synonyms
1-Hexanesulfonic acid, sodium salt · RefChem:75912 · DTXCID9037799 · 1-Hexanesulfonic acid · Sodium hexane-1-sulfonate · 1-Hexanesulfonic acid sodium salt · sodium;hexane-1-sulfonate · EINECS 220-601-3 · MFCD00007542 · Sodium hexane-1-sulphonate · CS-W016807 · AS-12243 · SY001279 · H0447 · I0344
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/23677630
  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)
Sodium hexanesulfonate (CAS 2832-45-3), C₆H₁₃NaO₃S - 3D ball-and-stick molecular model, engraved element symbols (C H Na O S), MolGod STL previewDownload image

MG-STL-2832-45-3-ENGRAVED · 304,632 △ · 15 MB · SHA-256 8dc15cabc35838d5

Download 3D model · ENGRAVED · C H Na O S

Sodium hexanesulfonate (CAS 2832-45-3), C₆H₁₃NaO₃S - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-2832-45-3-NORMAL · 9,984 △ · 488 KB · SHA-256 d8d3285ab63c2863

Download 3D model

Model
Sodium hexanesulfonate · 2832-45-3
InChIKey
QWSZRRAAFHGKCH-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Sodium hexanesulfonate (CAS 2832-45-3)
License & provenance record
Sodium hexanesulfonate (CAS 2832-45-3) →
MolGod molecule record
Sodium hexanesulfonate →
Source data
PubChem CID 23677630 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
d8d3285ab63c2863a4b7f55788cda35f143a5d14769975e2a11e11a2b662a3af
MD5 (STL)
a0df871d5455fd3cd3d13549f5935c5b
Model identifier
MG-STL-2832-45-3
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

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

—