3，3，4，4-Tetrafluoro-1，2-oxathietane 2，2-dioxide - ≥95% , CAS No.697-18-7

CAS: 697-18-7 Cat. No.: T694294 Molecular Weight: 180.08 EC Number: 211-805-3 PubChem CID: 69678

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(C(S(=O)(=O)O1)(F)F)(F)F
• IUPAC Name: 3,3,4,4-tetrafluorooxathietane 2,2-dioxide
• InChIKey: ZMSRCMWBEGLBAI-UHFFFAOYSA-N
• INCHI: 1S/C2F4O3S/c3-1(4)2(5,6)10(7,8)9-1
• Isomeric SMILES: C1(C(S(=O)(=O)O1)(F)F)(F)F
• PubChem CID: 69678
• Molecular Weight: 180.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxathietanes
      • Subclass Beta sultones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxathietanes
• Subclass: Beta sultones
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta sultones
• Alternative Parents: Sulfonic acid esters Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Organosulfonic acid ester - Sulfonic acid ester - Beta-sultone - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta sultones. These are organic compounds containing a four-member cyclic ester of hydroxy sulfonic acid, analogous to lactones. Here, the O-S bond is part of the ring.
• 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: 180.080 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 179.95 Da
• Monoisotopic Mass: 179.95 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 248.000
• 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