5-Amino-2-methanesulfonamidobenzoic acid - ≥95% , CAS No.1154379-40-4

CAS: 1154379-40-4 Cat. No.: A1282464 Peso molecular: 230.24 PubChem CID: 43604366

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)NC1=C(C=C(C=C1)N)C(=O)O
• IUPAC Name: 5-amino-2-(methanesulfonamido)benzoic acid
• InChIKey: ZFQSDJZMNGJQNO-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O4S/c1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,9H2,1H3,(H,11,12)
• Isómeros SMILES: CS(=O)(=O)NC1=C(C=C(C=C1)N)C(=O)O
• PubChem CID: 43604366
• Peso molecular: 230.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Aminobenzoic acids Benzoic acids Benzoyl derivatives Aniline and substituted anilines Organosulfonamides Organic sulfonamides Vinylogous amides Aminosulfonyl compounds Amino acids Carboxylic acids Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Aminobenzoic acid or derivatives - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aniline or substituted anilines - Organosulfonic acid amide - Organic sulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Propiedades químicas y físicas

• Peso molecular: 230.240 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 230.036 Da
• Monoisotopic Mass: 230.036 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 335.000
• 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