5-Amino-3-sulphosalicylic acid - ≥95% , CAS No.6201-87-2

CAS: 6201-87-2 Cat. No.: A1338928 Peso molecular: 233.2 Número EC: 228-262-3

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: C1=C(C=C(C(=C1C(=O)O)O)S(=O)(=O)O)N
• IUPAC Name: 5-amino-2-hydroxy-3-sulfobenzoic acid
• InChIKey: MLPWLRUWQJVULT-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO6S/c8-3-1-4(7(10)11)6(9)5(2-3)15(12,13)14/h1-2,9H,8H2,(H,10,11)(H,12,13,14)
• Peso molecular: 233.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives
        • Level5 Sulfobenzoic acids
          • Level6 3-sulfobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Sulfobenzoic acids
• Direct Parent: 3-sulfobenzoic acids
• Alternative Parents: Sulfosalicylic acids and derivatives Aminobenzoic acids Salicylic acids 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives p-Aminophenols Aniline and substituted anilines Organosulfonic acids Vinylogous acids Sulfonyls Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-sulfobenzoic acid - Sulfosalicylic acid or derivatives - Salicylic acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Salicylic acid or derivatives - Hydroxybenzoic acid - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - P-aminophenol - Benzoyl - Aniline or substituted anilines - Aminophenol - Phenol - Vinylogous acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Primary amine - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene 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: 233.200 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 232.999 Da
• Monoisotopic Mass: 232.999 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 347.000
• 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