Benzenesulfinic acid, sodium salt

CAS 873-55-2  ·  C₆H₅NaO₂S  ·  MW 164.16 g/mol

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3D model Benzenesulfinic acid, sodium salt, CAS 873-55-2, molecular formula C₆H₅NaO₂S, molar mass 164.16 g/mol
About Benzenesulfinic acid, sodium salt

Benzenesulfinic acid, sodium salt is a chemical compound registered under number CAS 873-55-2, with the molecular formula C₆H₅NaO₂S, and a molar mass of 164.16 g/mol.

The molecule contains 15 atoms connected by 15 chemical bonds. The full systematic IUPAC name of this compound is sodium benzenesulfinate. 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 = 59.3 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 formulaC₆H₅NaO₂S
Molar mass164.16 g/mol
IUPACsodium benzenesulfinate
SMILESC1=CC=C(C=C1)S(=O)[O-].[Na+]
InChIKeyCHLCPTJLUJHDBO-UHFFFAOYSA-M
logP (XLogP3)—
PSA59.3 Ų
HBD / HBA0 / 3
PubChem CIDCID 2723840 ↗
Scientific literature

Related literature

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

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📈 Publication timeline (number of articles: 4)

2009: number of articles 120092012: number of articles 120122013: number of articles 22013

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
BENZENESULFINIC ACID, SODIUM SALT · Benzenesulfinic acid, sodium salt (1:1) · RefChem:1078624 · DTXCID3048576 · Sodium phenylsulfinate · Sodium benzenesulphinate · sodium;benzenesulfinate · C6H5NaO2S · sodium benzene sulfinate · sodiumphenylsulfinate · PhSO2Na · sodium phenylsulphinate · sodium benzene sulfinat · sodium phenyl sulfinate · sodium benzene-sulfinate
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.

1 stereo element(s) undefined in the source record (1 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

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/2723840
  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)
Benzenesulfinic acid, sodium salt (CAS 873-55-2), C₆H₅NaO₂S - 3D ball-and-stick molecular model, engraved element symbols (C H Na O S), MolGod STL previewDownload image

MG-STL-873-55-2-ENGRAVED · 230,636 △ · 11 MB · SHA-256 25346f0f2ad3d5a9

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Benzenesulfinic acid, sodium salt (CAS 873-55-2), C₆H₅NaO₂S - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Model
Benzenesulfinic acid, sodium salt · 873-55-2
InChIKey
CHLCPTJLUJHDBO-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Benzenesulfinic acid, sodium salt (CAS 873-55-2)
License & provenance record
Benzenesulfinic acid, sodium salt (CAS 873-55-2) →
MolGod molecule record
Benzenesulfinic acid, sodium salt →
Source data
PubChem CID 2723840 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
7d90171eea20ddc4b8e19d3ca01cd1370b9476a4dc5388d4a6b3febbf3f380db
MD5 (STL)
746042fdc192ba6b267aca79e280df5a
Model identifier
MG-STL-873-55-2
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.

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