1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate

• ChemBase ID: 237432
• Molecular Formular: C4H4F6O3S
• Molecular Mass: 246.1281792
• Monoisotopic Mass: 245.97853431
• SMILES: S(=O)(=O)(C(F)(F)F)OC(C(F)(F)F)C
• Canonical SMILES: CC(C(F)(F)F)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C4H4F6O3S/c1-2(3(5,6)7)13-14(11,12)4(8,9)10/h2H,1H3
• InChIKey: CCCKOEYCRHBDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate
• Synonyms: 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate

Database IDs

• MDL Number: MFCD20483602
• PubChem SID: 164293342
• PubChem CID: 57445280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.897669
• LogD (pH = 7.4): 2.897669
• Log P: 2.897669
• Molar Refractivity: 31.3331 cm^3
• Polarizability: 13.06185 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%