Benzenesulfinic acid, sodium salt

Name: Benzenesulfinic acid, sodium salt (CAS 873-55-2) — volledige chemische dataset
Creator: MolGod.org
License: https://molgod.org/copyright/#data

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

Over Benzenesulfinic acid, sodium salt

Benzenesulfinic acid, sodium salt is een chemische verbinding, geregistreerd onder nummer CAS 873-55-2, met de brutoformule C₆H₅NaO₂S, en een molaire massa van 164.16 g/mol.

Het molecuul bevat 15 atomen verbonden door 15 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is sodium benzenesulfinate. Het interactieve 3D-model hierboven toont de ruimtelijke rangschikking van de atomen — u kunt het met de muis draaien, met het scrollwiel inzoomen en schakelen tussen de weergavemodi skelet / Ball & Stick / Space Fill.

Wat de fysisch-chemische eigenschappen betreft, polair oppervlak PSA = 59.3 Å², 0 donoren en 3 waterstofbrugacceptoren. Deze parameters zijn cruciaal bij de beoordeling van de biobeschikbaarheid en de interactie met biomoleculen.

De chemische gegevens voor deze verbinding zijn afkomstig van PubChem (NIH NLM NCBI), een van de grootste chemische databanken ter wereld. Alle informatie wordt automatisch bijgewerkt en verrijkt met vertalingen van GHS-gevarenaanduidingen conform de CLP-verordening (EG 1272/2008). Het interactieve 3D-model en de beelden van de viewer zijn auteursrechtelijk beschermd (© MolGod.org) — gebruiksvoorwaarden: molgod.org/copyright/.

Fysisch-chemische eigenschappen

Molecular formula	C₆H₅NaO₂S
Molar mass	164.16 g/mol
IUPAC	sodium benzenesulfinate
SMILES	`C1=CC=C(C=C1)S(=O)[O-].[Na+]`
InChIKey	`CHLCPTJLUJHDBO-UHFFFAOYSA-M`
logP (XLogP3)	—
PSA	59.3 Å²
HBD / HBA	0 / 3
PubChem CID	CID 2723840 ↗

Wetenschappelijke literatuur

Related literature

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

📈 Publicatietijdlijn (aantal artikelen: 4)

Balkhoogte = aantal artikelen in het betreffende jaar. Beweeg de muis over een balk voor details.

🔓

Selective trapping of SNO-BSA and GSNO by benzenesulfinic acid sodium salt: mechanistic study of thiosulphonate formation and feasibility as a protein <i>S</i>-nitrosothiol detection strategy.

et al. (2013)

Cytowania: 13Open AccessDOI ↗PubMed ↗PDF ↗

One-step synthesis of α,β-unsaturated arylsulfones by a novel multicomponent reaction of aromatic aldehydes, chloroacetonitrile, benzenesulfinic acid sodium salt

Lei Zhang, Mao Hua Ding, Hong Yun Guo (2012) · Chinese Chemical Letters

Cytowania: 6$ PaywallDOI ↗

ChemInform Abstract: One‐Step Synthesis of α,β‐Unsaturated Arylsulfones by a Novel Multicomponent Reaction of Aromatic Aldehydes, Chloroacetonitrile, Benzenesulfinic Acid Sodium Salt.

Lei Zhang, Mao Hua Ding, Hong Yun Guo (2013) · ChemInform

$ PaywallDOI ↗

Elimination of Benzenesulfinic Acid

M. P. Schramm (2009) · 1,3-Dienes

$ PaywallDOI ↗

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

Synoniemen

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

Gegevensbronnen

📊 PubChem CID 2723840 — NIH
🔬 NIST WebBook — spectroscopie
🌐 Wikidata
💊 ChEMBL — bioactiviteit

Gerelateerde moleculen

Cinnamaldehyde (CAS 104-55-2) CAS 104-55-2 · C9H8O Water (CAS 7732-18-5) CAS 7732-18-5 · H2O Sodium (CAS 7440-23-5) CAS 7440-23-5 · Na Deoxyribonucleic acid (DNA) (CAS 9007-49-2) CAS 9007-49-2 · C15H31N3O13P2 Phenyl glycidyl ether (CAS 122-60-1) CAS 122-60-1 · C9H10O2 Benomyl (CAS 17804-35-2) CAS 17804-35-2 · C14H18N4O3

📜 Licentie en herkomstPREDICTED 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

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/2723840
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

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 preview

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

3D-model downloaden · ENGRAVED · C H Na O S

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

MG-STL-873-55-2-NORMAL · 6,528 △ · 319 KB · SHA-256 7d90171eea20ddc4

3D-model downloaden

Model: Benzenesulfinic acid, sodium salt · 873-55-2
InChIKey: CHLCPTJLUJHDBO-UHFFFAOYSA-M
Licentie: CC BY-SA 4.0 International (bronrechten onbepaald — nog niet verleend)
Naamsvermelding: MolGod Scientific — Benzenesulfinic acid, sodium salt (CAS 873-55-2)
Licentie- en herkomstrecord: Benzenesulfinic acid, sodium salt (CAS 873-55-2) →
MolGod-molecuulrecord: Benzenesulfinic acid, sodium salt →
Brongegevens: PubChem CID 2723840 ↗
Modelinformatie: STL gegenereerd door MolGod · MolGod STL Exporter build 48804cd20b0d · gegenereerd op 2026-10-14
SHA-256 (STL): 7d90171eea20ddc4b8e19d3ca01cd1370b9476a4dc5388d4a6b3febbf3f380db
MD5 (STL): 746042fdc192ba6b267aca79e280df5a
Model-identificatie: MG-STL-873-55-2
Transformatie: MolGod Scientific bal-en-staafmodel
Wijzigingen: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: nog niet gepubliceerd

📄 3D-model downloaden (319 KB)📄 3D-model downloaden · ENGRAVED · C H Na O S · (11 MB)

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