3-fluoropropyl trifluoromethanesulfonate

• ChemBase ID: 95108
• Molecular Formular: C4H6F4O3S
• Molecular Mass: 210.1472528
• Monoisotopic Mass: 209.99737793
• SMILES: S(=O)(=O)(C(F)(F)F)OCCCF
• Canonical SMILES: FCCCOS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C4H6F4O3S/c5-2-1-3-11-12(9,10)4(6,7)8/h1-3H2
• InChIKey: CFTZHULZUDBHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropropyl trifluoromethanesulfonate
• IUPAC Traditional name: 3-fluoropropyl trifluoromethanesulfonate
• Synonyms: 3-Fluoroprop-1-yl triflate; 3-Fluoroprop-1-yl trifluoromethanesulphonate 95%

Database IDs

• CAS Number: 180597-96-0
• MDL Number: MFCD07784315
• PubChem SID: 162081758
• PubChem CID: 44717394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7869473
• LogD (pH = 7.4): 1.7869473
• Log P: 1.7869473
• Molar Refractivity: 30.9298 cm^3
• Polarizability: 12.890325 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon