2,2-difluoroethyl methanesulfonate

• ChemBase ID: 248248
• Molecular Formular: C3H6F2O3S
• Molecular Mass: 160.1397464
• Monoisotopic Mass: 160.00057149
• SMILES: S(=O)(=O)(OCC(F)F)C
• Canonical SMILES: FC(COS(=O)(=O)C)F
• InChI: InChI=1S/C3H6F2O3S/c1-9(6,7)8-2-3(4)5/h3H,2H2,1H3
• InChIKey: JVLBOSKDGOGFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroethyl methanesulfonate
• IUPAC Traditional name: 2,2-difluoroethyl methanesulfonate
• Synonyms: 2,2-difluoroethyl methanesulfonate

Database IDs

• MDL Number: MFCD19442174
• PubChem SID: 164304158
• PubChem CID: 56776492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1160771
• LogD (pH = 7.4): -0.1160771
• Log P: -0.1160771
• Molar Refractivity: 25.5742 cm^3
• Polarizability: 11.100203 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%