Sodium 1-heptanesulfonate

CAS 22767-50-6 · C₇H₁₅NaO₃S · MW 202.25 g/mol

About Sodium 1-heptanesulfonate

Sodium 1-heptanesulfonate is a chemical compound registered under number CAS 22767-50-6, with the molecular formula C₇H₁₅NaO₃S, and a molar mass of 202.25 g/mol.

The molecule contains 27 atoms connected by 26 chemical bonds. The full systematic IUPAC name of this compound is sodium heptane-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 Å², 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 formula	C₇H₁₅NaO₃S
Molar mass	202.25 g/mol
IUPAC	sodium heptane-1-sulfonate
SMILES	`CCCCCCCS(=O)(=O)[O-].[Na+]`
InChIKey	`REFMEZARFCPESH-UHFFFAOYSA-M`
logP (XLogP3)	—
PSA	65.6 Å²
HBD / HBA	0 / 3
PubChem CID	CID 23672332 ↗

GHS safety

Signal word: Warning

GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

Scientific literature

Related literature

5 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

📈 Publication timeline (number of articles: 5)

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

The solubility of ethane in aqueous solutions of sodium 1-pentanesulfonate, sodium 1-hexanesulfonate, sodium 1-heptanesulfonate, and sodium 1-octanesulfonate at 25 °C

A.R. Calhoun, A.D. King (2007) · Journal of Colloid and Interface Science

Cytowania: 9$ PaywallDOI ↗

The solubility of gases in aqueous solutions of sodium 1-heptanesulfonate and sodium perfluorooctanoate

W Prapaitrakul, A.D King (1986) · Journal of Colloid and Interface Science

Cytowania: 21$ PaywallDOI ↗

The solubility of carbon dioxide and nitrous oxide in aqueous solutions of cetyltrimethylammonium bromide, sodium dodecyl sulfate, sodium 1-heptanesulfonate, and sodium perfluorooctanoate

D.W Ownby, W Prapaitrakul, A.D King (1988) · Journal of Colloid and Interface Science

Cytowania: 19$ PaywallDOI ↗

Sodium 1-Heptanesulfonate Monohydrate

$ PaywallDOI ↗

Sodium 1-Heptanesulfonate (1-Heptanesulfonic Acid Sodium Salt)

$ PaywallDOI ↗

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

Synonyms

Sodium 1-heptanesulfonate · RefChem:75858 · 22767-50-6 · sodium heptane-1-sulfonate · 1-Heptanesulfonic acid sodium salt · 1-Heptanesulfonic acid, sodium salt · sodium;heptane-1-sulfonate · MFCD00007543 · C7H15NaO3S · EINECS 245-210-5 · 1-Heptanesulfonic acid, sodium salt (1:1) · Heptylsulfonic Acid Sodium Salt · Sodium 1-heptanesulfonate, Vetec(TM) reagent grade · Sodium heptane-1-sulphonate · GC10208

Data sources

📊 PubChem CID 23672332 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

2,3-epoxypropyltrimethylammonium chloride (CAS 3033-77-0) CAS 3033-77-0 · C₆H₁₄ClNO Acetic anhydride (CAS 108-24-7) CAS 108-24-7 · C4H6O3 Dichromium tris(chromate) (CAS 24613-89-6) CAS 24613-89-6 · Cr₅O₁₂ Ethylene (CAS 74-85-1) CAS 74-85-1 · C2H4 2,3-epoxypropan-1-ol (CAS 556-52-5) CAS 556-52-5 · C3H6O2 Bromadiolone (CAS 28772-56-7) CAS 28772-56-7 · C30H23BrO4

📜 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

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/23672332
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)

ENGRAVEDNORMAL

Sodium 1-heptanesulfonate (CAS 22767-50-6), C₇H₁₅NaO₃S - 3D ball-and-stick molecular model, engraved element symbols (C H Na O S), MolGod STL preview

MG-STL-22767-50-6-ENGRAVED · 336,686 △ · 16 MB · SHA-256 61272523005df300

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

Sodium 1-heptanesulfonate (CAS 22767-50-6), C₇H₁₅NaO₃S - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-22767-50-6-NORMAL · 11,232 △ · 549 KB · SHA-256 d42881b99d6dc117

Download 3D model

Model: Sodium 1-heptanesulfonate · 22767-50-6
InChIKey: REFMEZARFCPESH-UHFFFAOYSA-M
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — Sodium 1-heptanesulfonate (CAS 22767-50-6)
License & provenance record: Sodium 1-heptanesulfonate (CAS 22767-50-6) →
MolGod molecule record: Sodium 1-heptanesulfonate →
Source data: PubChem CID 23672332 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): d42881b99d6dc117175cbd5412d894163508dff88d4d25e3402df1d05d732df9
MD5 (STL): 6778c4a6c1880183b605ea17f75e4217
Model identifier: MG-STL-22767-50-6
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

📄 Download 3D model (549 KB)📄 Download 3D model · ENGRAVED · C H Na O S · (16 MB)

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