1，2-Oxathiolan-5-one 2，2-dioxide - ≥95% , CAS No.5961-88-6

CAS: 5961-88-6 Cat. No.: O694695 Molecular Weight: 136.12 EC Number: 833-074-5 PubChem CID: 80064

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CS(=O)(=O)OC1=O
• IUPAC Name: 2,2-dioxooxathiolan-5-one
• InChIKey: RVLHNHNPUBWSEE-UHFFFAOYSA-N
• INCHI: 1S/C3H4O4S/c4-3-1-2-8(5,6)7-3/h1-2H2
• Isomeric SMILES: C1CS(=O)(=O)OC1=O
• PubChem CID: 80064
• Molecular Weight: 136.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxathiolanes
      • Subclass Gamma sultones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxathiolanes
• Subclass: Gamma sultones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma sultones
• Alternative Parents: Organosulfonic acids and derivatives Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma-sultone - 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 - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma sultones. These are organic compounds containing a gamma-sultone, a Intramolecular cyclic ester of hydroxy sulfonic acid, with a SO ring bond, and three ring carbon atoms.
• 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: 136.130 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 135.983 Da
• Monoisotopic Mass: 135.983 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 196.000
• 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