3-(4-Acetylbenzenesulfonamido)propanoic acid - ≥95% , CAS No.757192-71-5

CAS: 757192-71-5 Cat. No.: A1315470 Peso molecular: 271.29 Número EC: 154-832-5

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: CC(=O)C1=CC=C(C=C1)S(=O)(=O)NCCC(=O)O
• IUPAC Name: 3-[(4-acetylphenyl)sulfonylamino]propanoic acid
• InChIKey: MSLGKCLYKIHMBJ-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO5S/c1-8(13)9-2-4-10(5-3-9)18(16,17)12-7-6-11(14)15/h2-5,12H,6-7H2,1H3,(H,14,15)
• Peso molecular: 271.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Beta amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Acetophenones Benzoyl derivatives Aryl alkyl ketones Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Beta amino acid or derivatives - Benzenesulfonamide - Acetophenone - Benzenesulfonyl group - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 271.290 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 271.051 Da
• Monoisotopic Mass: 271.051 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 404.000
• 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