3,3,3-trifluoropropyl methanesulfonate

• ChemBase ID: 246474
• Molecular Formular: C4H7F3O3S
• Molecular Mass: 192.1567896
• Monoisotopic Mass: 192.00679974
• SMILES: S(=O)(=O)(OCCC(F)(F)F)C
• Canonical SMILES: FC(CCOS(=O)(=O)C)(F)F
• InChI: InChI=1S/C4H7F3O3S/c1-11(8,9)10-3-2-4(5,6)7/h2-3H2,1H3
• InChIKey: LKXPDOQKELOUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropyl methanesulfonate
• IUPAC Traditional name: 3,3,3-trifluoropropyl methanesulfonate
• Synonyms: 3,3,3-trifluoropropyl methanesulfonate

Database IDs

• MDL Number: MFCD04973019
• PubChem SID: 164302384
• PubChem CID: 25210501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5353069
• LogD (pH = 7.4): 0.5353069
• Log P: 0.5353069
• Molar Refractivity: 30.9157 cm^3
• Polarizability: 12.855488 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%