2-(3,4-Dimethylbenzenesulfonamido)-3-hydroxybutanoic acid - ≥95% , CAS No.1008068-91-4

CAS: 1008068-91-4 Cat. No.: D1005688 Peso molecular: 287.33 Número EC: 100-908-8 PubChem CID: 4851544

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)S(=O)(=O)NC(C(C)O)C(=O)O)C
• IUPAC Name: 2-[(3,4-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
• InChIKey: OYGCRHLXODFVBW-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO5S/c1-7-4-5-10(6-8(7)2)19(17,18)13-11(9(3)14)12(15)16/h4-6,9,11,13-14H,1-3H3,(H,15,16)
• Isómeros SMILES: CC1=C(C=C(C=C1)S(=O)(=O)NC(C(C)O)C(=O)O)C
• PubChem CID: 4851544
• Peso molecular: 287.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonyl compounds o-Xylenes Beta hydroxy acids and derivatives Organosulfonamides Aminosulfonyl compounds Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - O-xylene - Xylene - Beta-hydroxy acid - Hydroxy acid - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 287.330 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 287.083 Da
• Monoisotopic Mass: 287.083 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 416.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1