2,2,2-trifluoroethyl trifluoromethanesulfonate

• ChemBase ID: 8226
• Molecular Formular: C3H2F6O3S
• Molecular Mass: 232.1015992
• Monoisotopic Mass: 231.96288424
• SMILES: C(S(=O)(=O)OCC(F)(F)F)(F)(F)F
• Canonical SMILES: FC(COS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2
• InChIKey: RTMMSCJWQYWMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2,2-trifluoroethyl trifluoromethanesulfonate
• Synonyms: 2,2,2-Trifluoroethyltrifluoromethanesulfonate; 2,2,2-Trifluoroethyl trifluoromethanesulfonate; 2,2,2-Trifluoroethyl triflate; 2,2,2-Trifluoroethyl trifluoromethanesulphonate 97%; Trifluoromethanesulfonic Acid 2,2,2-Trifluoroethyl Ester; 2,2,2-Trifluoroethanol Trifluoromethanesulfonate; 2,2,2-Trifluoroethyl trifluoromethanesulfonate; 2,2,2-Trifluoroethyl trifluoromethylsulfonate; 2,2,2-Trifluoroethyl Triflate

Database IDs

• CAS Number: 6226-25-1
• MDL Number: MFCD00671579
• PubChem SID: 160971533
• PubChem CID: 80366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4810941
• LogD (pH = 7.4): 2.4810941
• Log P: 2.4810941
• Molar Refractivity: 26.9143 cm^3
• Polarizability: 11.415934 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-91°C/740mm; 89-92°C/740mm
• Flash Point: none°C
• Density: 1.610
• Refractive Index: 1.3037; 1.3053
• Hydrophobicity(logP): 2.919

Safety Information

• Storage Warning: TOXIC, CORROSIVE; Toxic/Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 97%

DETAILS

Apollo Scientific Ltd - PC3903

Powerful trifluoroethylating agent; Useful for synthesis offluorinated amino acids, ask for references.

Toronto Research Chemicals - T790300

A fluorine-containing alkyl alkanesulfonate with cyctotoxity towards cultured leukemia L1210 cells.

REFERENCES

• Ohta, Y. et al.: Chem. Pharmac. Bull., 36, 2410 (1988)