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

CAS: 4991-22-4 Cat. No.: S1366566 Formule: C₈H₆O₇S Poids moléculaire: 246.2

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: 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)
• Poids moléculaire: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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

Références

1. Zai-Dong Shao, Peng Wu, Fang Liu, Qi-Jun Zhang, Chao-Yang Guo, Rui-Sang Liu, Jiang Lu, Xiao-Meng Ren, Yu-Ming Zheng.  (2025)  Tailored SO2 capture in multivariate UiO-66(Zr) MOFs: Experimental insights and theoretical mechanisms.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2025.120101]