2-Sulfobenzoic acid hydrate - ≥98% , CAS No.123333-68-6

CAS: 123333-68-6 Cat. No.: S113609 Molecular Weight: 202.19(anhy) Beilstein Registry Number: 2106852 EC Number: 620-844-9 PubChem CID: 24820382

GRADE & PURITY ≥98%

Synonyms

2-Sulfobenzoic acid hydrate|123333-68-6|2-sulfobenzoic acid;hydrate|2-Sulfobenzoic acid trihydrate|2-Sulfobenzoicacidhydrate|SCHEMBL818710|DTXSID50924464|2-Sulfobenzoic acid--water (1/1)|MFCD00149534|AKOS025244046|DS-12168|FT-0723348|E77233|EN300-108107|A

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Sulfobenzoic acid hydrate | 123333-68-6 | 2-sulfobenzoic acid;hydrate | 2-Sulfobenzoic acid trihydrate | 2-Sulfobenzoicacidhydrate | SCHEMBL818710 | DTXSID50924464 | 2-Sulfobenzoic acid--water (1/1) | MFCD00149534 | AKOS025244046 | DS-12168 | FT-0723348 | E77233 | EN300-108107 | A

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769850
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769850
• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)O.O
• IUPAC Name: 2-sulfobenzoic acid;hydrate
• InChIKey: HVJWSZOEEIYKSS-UHFFFAOYSA-N
• INCHI: 1S/C7H6O5S.H2O/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H2
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)O.O
• PubChem CID: 24820382
• Molecular Weight: 202.19(anhy)
• Beilstein: 2106852

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives
        • Level5 Sulfobenzoic acids
          • Level6 2-sulfobenzoic acids

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

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 142°C
• Molecular Weight: 220.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 220.004 Da
• Monoisotopic Mass: 220.004 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 288.000
• 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: 2

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