2-(2-Methoxy-2-oxoethanesulfonyl)acetic acid - ≥95% , CAS No.193340-04-4

CAS: 193340-04-4 Cat. No.: M963260 Molecular Weight: 196.180 EC Number: 839-562-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CS(=O)(=O)CC(=O)O
• IUPAC Name: 2-(2-methoxy-2-oxoethyl)sulfonylacetic acid
• InChIKey: KHGVWLXLOVXUQP-UHFFFAOYSA-N
• INCHI: 1S/C5H8O6S/c1-11-5(8)3-12(9,10)2-4(6)7/h2-3H2,1H3,(H,6,7)
• Molecular Weight: 196.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiodiacetic acid derivatives
• Alternative Parents: Sulfones Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiodiacetic_acid - Methyl ester - Sulfonyl - Sulfone - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thiodiacetic acid derivatives. These are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom.
• 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: 196.180 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 196.004 Da
• Monoisotopic Mass: 196.004 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 271.000
• 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