Benzenesulfinic acid sodium salt - anhydrous, ≥98% , CAS No.873-55-2

CAS: 873-55-2 Cat. No.: B111697 Molecular Weight: 164.16 Beilstein Registry Number: 3598405 EC Number: 212-842-8

GRADE & PURITY Anhydrous Grade, ≥98%

Synonyms

BENZENESULFINIC ACID, SODIUM SALT | F0001-2172 | sodium benzene sulfinat | W-104031 | Benzene sulfinic acid sodium salt | DTXSID6061238 | NSC 135147 | AKOS003619270 | D77766 | EINECS 212-842-8 | AKOS009156718 | SCHEMBL64468 | A842106 | Sodium phenylsulfin

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Benzenesulfinic acid sodium salt when treated with alkynylselenonium salts yields (Z)-β-alkoxyvinylsulfones；It undergoes rhodium-catalyzed desulfinative coupling with aldehydes to yield ketones.

Application

Benzenesulfinic acid sodium salt has been used in synthesis of sulfones by reaction of organic halides and sodium benzenesulfinate using higher alcohols or diols as solvents.It was also used in the synthesis of aryl sulfones via copper-catalyzed cross-coupling with boronic acids and vinyl sulfones via reaction with vicinal dibromides.  

Specifications

Synonyms

BENZENESULFINIC ACID, SODIUM SALT | F0001-2172 | sodium benzene sulfinat | W-104031 | Benzene sulfinic acid sodium salt | DTXSID6061238 | NSC 135147 | AKOS003619270 | D77766 | EINECS 212-842-8 | AKOS009156718 | SCHEMBL64468 | A842106 | Sodium phenylsulfin

Specifications & Purity

anhydrous, ≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

Anhydrous Grade

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)[O-].[Na+]
• IUPAC Name: sodium;benzenesulfinate
• InChIKey: CHLCPTJLUJHDBO-UHFFFAOYSA-M
• INCHI: 1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)[O-].[Na+]
• WGK Germany: 1
• Molecular Weight: 164.16
• Beilstein: 3598405
• Reaxy-Rn: 3598405
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3598405&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Sulfinic acids and derivatives Organosulfur compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Sulfinic acid derivative - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Hygroscopic.
• Melt Point(°C): 300°C
• Molecular Weight: 164.160 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 163.991 Da
• Monoisotopic Mass: 163.991 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 112.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Qinming Xu, Xing Li, Jingang Yang, Yan Zhang, Xiaocui Deng, Gang Li, Qingmei Yuan.  (2023)  Naphthyl-Poly(S-((2-carboxyethyl)thio)-l-cysteine) Peptide Amphiphiles with Different Degrees of Polymerization: Synthesis, Self-Assembly, pH/Reduction-Triggered Drug Release, and Cytotoxicity.  MOLECULAR PHARMACEUTICS,      [PMID:36648435] [10.1021/acs.molpharmaceut.2c00925]