Perfluorohexanesulfonamide , CAS No.41997-13-1

CAS: 41997-13-1 Cat. No.: P1055883 Molecular Weight: 399.13 EC Number: 816-398-1 PubChem CID: 11603678

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide
• InChIKey: WDZLGCSJJWEQJO-UHFFFAOYSA-N
• INCHI: 1S/C6H2F13NO2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)
• Isomeric SMILES: C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
• PubChem CID: 11603678
• Molecular Weight: 399.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides
        • Level5 Perfluoroalkyl sulfonic acid and derivatives
          • Level6 Perfluoroalkyl sulfonamides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Perfluoroalkyl sulfonic acid and derivatives
• Direct Parent: Perfluoroalkyl sulfonamides
• Alternative Parents: Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl sulfonamide - Organosulfonic acid amide - Organic sulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitrogen compound - 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 sulfonamides. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonamide, 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

• Melt Point(°C): 122
• Molecular Weight: 399.130 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 5
• Exact Mass: 398.96 Da
• Monoisotopic Mass: 398.96 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 556.000
• 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