3-Hydroxy-4-sulfobenzoic acid - ≥95% , CAS No.88122-95-6

CAS: 88122-95-6 Cat. No.: H1237178 Formule: C₇H₆O₆S Poids moléculaire: 218.19

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1C(=O)O)O)S(=O)(=O)O
• IUPAC Name: 3-hydroxy-4-sulfobenzoic acid
• InChIKey: RFXNLHJLTSWQDE-UHFFFAOYSA-N
• INCHI: 1S/C7H6O6S/c8-5-3-4(7(9)10)1-2-6(5)14(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
• Poids moléculaire: 218.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives
        • Level5 Sulfobenzoic acids
          • Level6 4-sulfobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Sulfobenzoic acids
• Direct Parent: 4-sulfobenzoic acids
• Alternative Parents: Hydroxybenzoic acid derivatives Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-sulfobenzoic acid - Hydroxybenzoic acid - Arylsulfonic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 4-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

Propriétés chimiques et physiques

• Poids moléculaire: 218.190 g/mol
• XLogP3: 0.400
• 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