Perfluoro-3,6-dioxa-4-methyl-7-octene-1-sulfonic acid , CAS No.29311-67-9

CAS: 29311-67-9 Cat. No.: P1049735 Molecular Weight: 444.130

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(=C(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)F
• IUPAC Name: 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethanesulfonic acid
• InChIKey: AUUAIQGEFIEHRO-UHFFFAOYSA-N
• INCHI: 1S/C7HF13O5S/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23/h(H,21,22,23)
• Molecular Weight: 444.130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Alkanesulfonic acids Vinyl fluorides Fluoroalkenes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Vinyl fluoride - Vinyl halide - Haloalkene - Fluoroalkene - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organofluoride - Alkyl fluoride - Hydrocarbon derivative - Alkyl halide - Organohalogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen 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

• Molecular Weight: 444.130 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 7
• Exact Mass: 443.934 Da
• Monoisotopic Mass: 443.934 Da
• Topological Polar Surface Area: 81.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 657.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1