1-chloro-2-trifluoromethanesulfonylethane

• ChemBase ID: 275258
• Molecular Formular: C3H4ClF3O2S
• Molecular Mass: 196.5758696
• Monoisotopic Mass: 195.95726271
• SMILES: S(=O)(=O)(C(F)(F)F)CCCl
• Canonical SMILES: ClCCS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C3H4ClF3O2S/c4-1-2-10(8,9)3(5,6)7/h1-2H2
• InChIKey: OKSNWBPKLICXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-trifluoromethanesulfonylethane
• IUPAC Traditional name: 1-chloro-2-trifluoromethanesulfonylethane
• Synonyms: 1-chloro-2-(trifluoromethane)sulfonylethane

Database IDs

• MDL Number: MFCD18917305
• PubChem SID: 164331168
• PubChem CID: 54593604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.624118
• LogD (pH = 7.4): 1.624118
• Log P: 1.624118
• Molar Refractivity: 29.2097 cm^3
• Polarizability: 12.2931185 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%