Propanesulfonyl fluoride, 3-fluoro- , CAS No.461-29-0

CAS: 461-29-0 Cat. No.: P1040767 EC Number: 874-616-0 PubChem CID: 68033

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(CF)CS(=O)(=O)F
• IUPAC Name: 3-fluoropropane-1-sulfonyl fluoride
• InChIKey: QWNOXXWLUNRPEX-UHFFFAOYSA-N
• INCHI: 1S/C3H6F2O2S/c4-2-1-3-8(5,6)7/h1-3H2
• Isomeric SMILES: C(CF)CS(=O)(=O)F
• Alternate CAS: 461-29-0
• PubChem CID: 68033

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Sulfonyl halides
• Subclass: Sulfonyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyl fluorides
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfonyl - Sulfonyl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonyl fluorides. These are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a fluorine 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: 144.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 144.006 Da
• Monoisotopic Mass: 144.006 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 134.000
• 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