5-Sulfosalicylic acid - ≥98% , CAS No.97-05-2

CAS: 97-05-2 Cat. No.: S693398 Peso molecular: 218.19 Número EC: 202-555-6 PubChem CID: 7322

GRADE & PURITY ≥98%

Synonyms

2-Hydroxy-5-sulfobenzoic acid

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Hydroxy-5-sulfobenzoic acid

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Pureza

≥98%

Propiedades del producto

• ALogP: 1.3

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
• IUPAC Name: 2-hydroxy-5-sulfobenzoic acid
• InChIKey: YCPXWRQRBFJBPZ-UHFFFAOYSA-N
• INCHI: 1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)
• Isómeros SMILES: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O
• CAS alternativo: 5965-83-3；304851-84-1
• PubChem CID: 7322
• Peso molecular: 218.19

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 Salicylic acids Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Sulfonyls Organosulfonic acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-sulfobenzoic acid - Sulfosalicylic acid or derivatives - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid or derivatives - Benzoic acid - Arylsulfonic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - 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: phenols - arenesulfonic acid - benzoic acids

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

Objetivos asociados (humanos)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 218.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 217.989 Da
• Monoisotopic Mass: 217.989 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 316.000
• 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

Referencias

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