Sodium 4-methylbenzenesulfonate

CAS 657-84-1 · C₇H₇NaO₃S · MW 194.19 g/mol

About Sodium 4-methylbenzenesulfonate

Sodium 4-methylbenzenesulfonate is a chemical compound registered under number CAS 657-84-1, with the molecular formula C₇H₇NaO₃S, and a molar mass of 194.19 g/mol.

The molecule contains 19 atoms connected by 19 chemical bonds. The full systematic IUPAC name of this compound is sodium 4-methylbenzenesulfonate. 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	C₇H₇NaO₃S
Molar mass	194.19 g/mol
IUPAC	sodium 4-methylbenzenesulfonate
SMILES	`CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]`
InChIKey	`KVCGISUBCHHTDD-UHFFFAOYSA-M`
logP (XLogP3)	—
PSA	65.6 Å²
HBD / HBA	0 / 3
PubChem CID	CID 3720192 ↗

GHS safety

Signal word: Danger

GHS05

GHS07

Scientific literature

Brak articles naukowych dla CAS 657-84-1 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

Sodium 4-methylbenzenesulfonate · Sodium tosylate · p-Toluenesulfonic acid sodium salt · Sodium toluenesulfonate · 12068-03-0 · Sodium methylbenzenesulfonate · p-Toluenesulfonic acid, sodium salt · Sodium p-tolylsulfonate · sodium;4-methylbenzenesulfonate · sodium 4-methylbenzene-1-sulfonate · Sodium p-methylbenzenesulfonate · SODIUM P-TOLYL SULFONATE · 4-Toluenesulfonic acid sodium salt · MFCD00064388 · 2V179P6Q43

Data sources

📊 PubChem CID 3720192 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

Vanillin (CAS 121-33-5) CAS 121-33-5 · C8H8O3 Deoxyribonucleic acid (DNA) (CAS 9007-49-2) CAS 9007-49-2 · C15H31N3O13P2 2,3-epoxypropan-1-ol (CAS 556-52-5) CAS 556-52-5 · C3H6O2 2,3-epoxypropyltrimethylammonium chloride (CAS 3033-77-0) CAS 3033-77-0 · C₆H₁₄ClNO Benzene (CAS 71-43-2) CAS 71-43-2 · C6H6 Linuron (CAS 330-55-2) CAS 330-55-2 · C9H10Cl2N2O2

📜 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/3720192
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 4-methylbenzenesulfonate (CAS 657-84-1), C₇H₇NaO₃S - 3D ball-and-stick molecular model, engraved element symbols (C H Na O S), MolGod STL preview

MG-STL-657-84-1-ENGRAVED · 282,370 △ · 13 MB · SHA-256 752d1fa2400494bc

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

Sodium 4-methylbenzenesulfonate (CAS 657-84-1), C₇H₇NaO₃S - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-657-84-1-NORMAL · 8,288 △ · 405 KB · SHA-256 3eac4f24e9ac6a50

Download 3D model

Model: Sodium 4-methylbenzenesulfonate · 657-84-1
InChIKey: KVCGISUBCHHTDD-UHFFFAOYSA-M
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — Sodium 4-methylbenzenesulfonate (CAS 657-84-1)
License & provenance record: Sodium 4-methylbenzenesulfonate (CAS 657-84-1) →
MolGod molecule record: Sodium 4-methylbenzenesulfonate →
Source data: PubChem CID 3720192 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 3eac4f24e9ac6a505f5dda3d3964968aa23b6572584475fe17bbc558c7174ef5
MD5 (STL): 947d5bfdcb25f8f0ba9b642a022d2844
Model identifier: MG-STL-657-84-1
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 (405 KB)📄 Download 3D model · ENGRAVED · C H Na O S · (13 MB)

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