2-[(4-Methanesulfonylphenyl)amino]acetic acid - ≥95% , CAS No.42288-25-5

CAS: 42288-25-5 Cat. No.: M1224889 Molecular Weight: 229.26

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)NCC(=O)O
• IUPAC Name: 2-(4-methylsulfonylanilino)acetic acid
• InChIKey: JCWANTOPYPZLEG-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO4S/c1-15(13,14)8-4-2-7(3-5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
• Molecular Weight: 229.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonylanilines
• Alternative Parents: Alpha amino acids Benzenesulfonyl compounds Phenylalkylamines Secondary alkylarylamines Sulfones Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Sulfonylaniline - Benzenesulfonyl group - Phenylalkylamine - Secondary aliphatic/aromatic amine - Sulfonyl - Sulfone - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonylanilines. These are compounds containing an aniline moiety, which is para-substituted by a sulfonyl group.
• 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: 229.260 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.041 Da
• Monoisotopic Mass: 229.041 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 311.000
• 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