(2S)-3-Hydroxy-2-(4-methylbenzenesulfonamido)propanoic acid - ≥95% , CAS No.7663-92-5

CAS: 7663-92-5 Cat. No.: S1001961 Peso molecular: 259.279 Número EC: 822-114-7

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=CC=C(C=C1)S(=O)(=O)N[C@@H](CO)C(=O)O
• IUPAC Name: (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
• InChIKey: SBKRCXFSPMKXAU-VIFPVBQESA-N
• INCHI: 1S/C10H13NO5S/c1-7-2-4-8(5-3-7)17(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1
• Peso molecular: 259.279

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Serine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Serine and derivatives
• Alternative Parents: P-toluenesulfonamides Benzenesulfonamides Benzenesulfonyl compounds Beta hydroxy acids and derivatives Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Serine or derivatives - P-toluenesulfonamide - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Beta-hydroxy acid - Toluene - Monocyclic benzene moiety - Hydroxy acid - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as serine and derivatives. These are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 259.279 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 259.051 Da
• Monoisotopic Mass: 259.051 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 353.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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