1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate

• ChemBase ID: 8891
• Molecular Formular: C4HF9O3S
• Molecular Mass: 300.0995688
• Monoisotopic Mass: 299.95026887
• SMILES: O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C4HF9O3S/c5-2(6,7)1(3(8,9)10)16-17(14,15)4(11,12)13/h1H
• InChIKey: NRHQWNHARTXNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
• Synonyms: Hexafluoroisopropyl trifluoromethanesulfonate; 1,1,1,3,3,3-Hexafluoroprop-2-yl trifluoromethanesulphonate; 1,1,1,3,3,3-Hexafluoroprop-2-yl triflate; 2H-Perfluoroprop-2-yl trifluoromethanesulphonate 97%

Database IDs

• CAS Number: 156241-41-7
• MDL Number: MFCD02093340
• PubChem SID: 160972198
• PubChem CID: 2775011

CALCULATED PROPERTIES

• Acid pKa: 14.893479
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4959574
• LogD (pH = 7.4): 3.4959574
• Log P: 3.4959574
• Molar Refractivity: 32.0346 cm^3
• Polarizability: 13.465172 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-78°C
• Flash Point: none°C
• Density: 1.67

Safety Information

• Storage Warning: TOXIC, CORROSIVE; Toxic/Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%