2-Sulfobenzoic Acid Monoammonium Salt - ≥98% , CAS No.6939-89-5

CAS: 6939-89-5 Cat. No.: S161226 Molecular Weight: 219.21 EC Number: 230-077-8 PubChem CID: 15629167

GRADE & PURITY ≥98%

Synonyms

azane;2-sulfobenzoic acid | AS-65823 | ammonia; 2-sulfobenzoic acid | NSC38710 | NSC-38710 | 2-sulfobenzoic acid ammonium salt | 2-sulfobenzoic acid, ammonia salt | Ammonium o-carboxybenzenesulfonate | A836475 | Benzoic acid,2-sulfo-,ammonium salt(1:1) |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

azane;2-sulfobenzoic acid | AS-65823 | ammonia; 2-sulfobenzoic acid | NSC38710 | NSC-38710 | 2-sulfobenzoic acid ammonium salt | 2-sulfobenzoic acid, ammonia salt | Ammonium o-carboxybenzenesulfonate | A836475 | Benzoic acid, 2-sulfo-, ammonium salt(1:1) |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)O.N
• IUPAC Name: azane;2-sulfobenzoic acid
• InChIKey: PJGXSCHDOCZUNR-UHFFFAOYSA-N
• INCHI: 1S/C7H6O5S.H3N/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H3
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)O.N
• PubChem CID: 15629167
• Molecular Weight: 219.21
• Reaxy-Rn: 4925791

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 Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic salts Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-sulfobenzoic acid - Arylsulfonic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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

• Molecular Weight: 219.220 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 219.02 Da
• Monoisotopic Mass: 219.02 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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