2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate

• ChemBase ID: 8057
• Molecular Formular: C4H3F7O3S
• Molecular Mass: 264.1186424
• Monoisotopic Mass: 263.9691125
• SMILES: O=S(=O)(OCC(C(F)F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(COS(=O)(=O)C(F)(F)F)(F)F)F
• InChI: InChI=1S/C4H3F7O3S/c5-2(6)3(7,8)1-14-15(12,13)4(9,10)11/h2H,1H2
• InChIKey: OSWSZHMBICDPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate
• Synonyms: 1H,1H,3H-Tetrafluoropropyl triflate; 2,2,3,3-Tetrafluoropropyl trifluoromethane sulphonate 97%; 2,2,3,3-Tetrafluoropropyl trifluoromethane-sulfonate; 2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate

Database IDs

• CAS Number: 6401-02-1
• MDL Number: MFCD02093338
• PubChem SID: 160971364
• PubChem CID: 3792475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6929762
• LogD (pH = 7.4): 2.6929762
• Log P: 2.6929762
• Molar Refractivity: 30.6926 cm^3
• Polarizability: 13.1707735 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-125°C/737mm
• Flash Point: none°C
• Refractive Index: 1.3203; 1.3223
• Hydrophobicity(logP): 2.721

Safety Information

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

Product Information

• Purity: 95%; 97%