5-Sulfoanthranilic Acid - ≥98%(HPLC), H2O≤10% , CAS No.3577-63-7

CAS: 3577-63-7 Cat. No.: S757088 Peso molecular: 217.2 Beilstein Registry Number: 14(4)2837 Número EC: 222-697-2 PubChem CID: 19151

GRADE & PURITY ≥98%(HPLC), H2O≤10%

Synonyms

2-Amino-5-sulfobenzoic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Amino-5-sulfobenzoic acid

Especificaciones y pureza

≥98%(HPLC), H2O≤10%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)N
• IUPAC Name: 2-amino-5-sulfobenzoic acid
• InChIKey: MJNYPLCGWXFYPD-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
• Isómeros SMILES: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)N
• PubChem CID: 19151
• Peso molecular: 217.2
• Beilstein: 14(4)2837
• Reaxy-Rn: 2650694

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: Aminobenzoic acids 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoic acids Aniline and substituted anilines Benzoyl derivatives Vinylogous amides Sulfonyls Organosulfonic acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-sulfobenzoic acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Benzoyl - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Amine - Organic oxygen compound - 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

• Punto de fusión (°C): 317 °C
• Peso molecular: 217.200 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 217.004 Da
• Monoisotopic Mass: 217.004 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 319.000
• 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