Perfluoroethanesulfonic acid , CAS No.354-88-1

CAS: 354-88-1 Cat. No.: P1044086 PubChem CID: 10219841

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(C(F)(F)S(=O)(=O)O)(F)(F)F
• IUPAC Name: 1,1,2,2,2-pentafluoroethanesulfonic acid
• InChIKey: GKNWQHIXXANPTN-UHFFFAOYSA-N
• INCHI: 1S/C2HF5O3S/c3-1(4,5)2(6,7)11(8,9)10/h(H,8,9,10)
• Isomeric SMILES: C(C(F)(F)S(=O)(=O)O)(F)(F)F
• Alternate CAS: 354-88-1
• PubChem CID: 10219841
• MeSH Entry Terms: 1,1,2,2,2-pentafluoroethanesulfonate;1,1,2,2,2-pentafluoroethanesulfonic acid;pentafluoroethane sulfonate;pentafluoroethane-1-sulfonic acid;pentafluoroethanesulfonate;pentafluoroethanesulfonic acid;perfluoroethane sulfonic acid;perfluoroethanesulfonic aci

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Perfluoroalkyl sulfonic acid and derivatives
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl sulfonic acid or derivatives - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine 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: 200.090 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 199.957 Da
• Monoisotopic Mass: 199.957 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 231.000
• 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