4,4,4-trifluorobutyl trifluoromethanesulfonate

• ChemBase ID: 95137
• Molecular Formular: C5H6F6O3S
• Molecular Mass: 260.1547592
• Monoisotopic Mass: 259.99418437
• SMILES: O(S(=O)(=O)C(F)(F)F)CCCC(F)(F)F
• Canonical SMILES: FC(CCCOS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C5H6F6O3S/c6-4(7,8)2-1-3-14-15(12,13)5(9,10)11/h1-3H2
• InChIKey: RBNDTPRHAUMXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutyl trifluoromethanesulfonate
• IUPAC Traditional name: 4,4,4-trifluorobutyl trifluoromethanesulfonate
• Synonyms: 4,4,4-Trifluorobutyl trifluoromethanesulphonate 97%

Database IDs

• MDL Number: MFCD07784317
• PubChem SID: 162081787
• PubChem CID: 44717369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0400584
• LogD (pH = 7.4): 3.0400584
• Log P: 3.0400584
• Molar Refractivity: 36.1211 cm^3
• Polarizability: 14.731821 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant