4-(Methoxycarbonyl)benzene-1-sulfinic acid - ≥95% , CAS No.110955-49-2

CAS: 110955-49-2 Cat. No.: M969910 Molecular Weight: 200.210 EC Number: 833-672-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)S(=O)O
• IUPAC Name: 4-methoxycarbonylbenzenesulfinic acid
• InChIKey: LSRBTEQHXLIBFK-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4S/c1-12-8(9)6-2-4-7(5-3-6)13(10)11/h2-5H,1H3,(H,10,11)
• Molecular Weight: 200.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 P-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: P-sulfanylbenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Sulfinic acids Methyl esters Monocarboxylic acids and derivatives Organosulfur compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-sulfanylbenzoic acid or derivatives - Benzoate ester - Benzoyl - Methyl ester - Sulfinic acid - Sulfinic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.
• 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

• Molecular Weight: 200.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 200.014 Da
• Monoisotopic Mass: 200.014 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 208.000
• 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: 1