1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate - ≥97% , CAS No.118334-94-4

CAS: 118334-94-4 Cat. No.: T1350089 Molecular Weight: 396.15

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(F)(F)F)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: 1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• InChIKey: ZYIBENCKBXFJSL-UHFFFAOYSA-N
• INCHI: 1S/C7H4F12O3S/c1-2(3(8,9)10)22-23(20,21)7(18,19)5(13,14)4(11,12)6(15,16)17/h2H,1H3
• Molecular Weight: 396.15

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: Sulfonic acid esters Organosulfonic acid esters Sulfonyls Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl sulfonic acid or derivatives - Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen 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: 396.150 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 5
• Exact Mass: 395.969 Da
• Monoisotopic Mass: 395.969 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 524.000
• 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