2-Sulfobenzoic Anhydride - ≥95% , CAS No.81-08-3

CAS: 81-08-3 Cat. No.: S161292 Molecular Weight: 184.17 Beilstein Registry Number: 19110 EC Number: 201-322-6

GRADE & PURITY ≥95%

Synonyms

2-sulfobenzoic acid anhydride | 3H-2,1-Benzoxathiol-3-one, 1,1-dioxide | EINECS 201-322-6 | S-9350 | BCP26935 | FT-0613416 | 3H-2,1-benzoxathiol-3-one 1,1-dioxide | 2-Sulfobenzoic acid cyclic anhydride, technical grade, 90% | 2-Sulfobenzoic anhydride | 3H

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

2-sulfobenzoic acid anhydride | 3H-2, 1-Benzoxathiol-3-one, 1, 1-dioxide | EINECS 201-322-6 | S-9350 | BCP26935 | FT-0613416 | 3H-2, 1-benzoxathiol-3-one 1, 1-dioxide | 2-Sulfobenzoic acid cyclic anhydride, technical grade, 90% | 2-Sulfobenzoic anhydride | 3H

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504754003
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754003
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)OS2(=O)=O
• IUPAC Name: 1,1-dioxo-2,1λ6-benzoxathiol-3-one
• InChIKey: NCYNKWQXFADUOZ-UHFFFAOYSA-N
• INCHI: 1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)OS2(=O)=O
• Molecular Weight: 184.17
• Beilstein: 19110
• Reaxy-Rn: 139893

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxathioles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxathioles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxathioles
• Alternative Parents: Benzenoids Organosulfonic acids and derivatives Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxathiole - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid salt - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxathioles. These are organic compounds containing a benzene fused to an oxathiole ring (a five-membered ring with four carbon atoms, one oxygen atom, and one sulfur atom).
• 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

• Solubility: Soluble in Toluene
• Sensitivity: Moisture sensitive
• Boil Point(°C): 184-186 °C/18 mmHg(lit.)
• Melt Point(°C): 116-127℃
• Molecular Weight: 184.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 183.983 Da
• Monoisotopic Mass: 183.983 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 300.000
• 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