2-chloro-2,2-difluoroethane-1-sulfonyl fluoride

• ChemBase ID: 97173
• Molecular Formular: C2H2ClF3O2S
• Molecular Mass: 182.5492896
• Monoisotopic Mass: 181.94161264
• SMILES: S(=O)(=O)(CC(Cl)(F)F)F
• Canonical SMILES: FC(CS(=O)(=O)F)(Cl)F
• InChI: InChI=1S/C2H2ClF3O2S/c3-2(4,5)1-9(6,7)8/h1H2
• InChIKey: LBNGUVWVXHFGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoroethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-chloro-2,2-difluoroethanesulfonyl fluoride
• Synonyms: 2-Chloro-2,2-difluoroethanesulphonyl fluoride 97%

Database IDs

• MDL Number: MFCD03412192
• PubChem SID: 162083785
• PubChem CID: 13667662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8314055
• LogD (pH = 7.4): 0.8314055
• Log P: 0.8314055
• Molar Refractivity: 25.8769 cm^3
• Polarizability: 10.608195 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive