2-sulfoterephthalic Acid - ≥98% , CAS No.4991-22-4

CAS: 4991-22-4 Cat. No.: S1366566 Formula: C₈H₆O₇S Peso molecolare: 246.2

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1=CC(=C(C=C1C(=O)O)S(=O)(=O)O)C(=O)O

IUPAC Name

2-sulfoterephthalic acid

InChIKey

RAADBCJYJHQQBI-UHFFFAOYSA-N

INCHI

1S/C8H6O7S/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)

Peso molecolare

246.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Sulfobenzoic acids
• Direct Parent: 3-sulfobenzoic acids
• Alternative Parents: 2-sulfobenzoic acids P-phthalic acid and derivatives Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-sulfobenzoic acid - 3-sulfobenzoic acid - Para_phthalic_acid - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 246.200 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 245.983 Da
• Monoisotopic Mass: 245.983 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 393.000
• 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