chempirical

2,2,2-Trifluoroethyl trifluoromethanesulfonate

C3H2F6O3SCAS 6226-25-1232.10 g/mol

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Alkyl halideSulfonate ester

Properties

Molecular formula
C3H2F6O3S
Molar mass
232.10 g/mol
Exact mass
231.9629 Da
Boiling point
89–91 °C (at 740 Torr)
logP
1.41Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
6226-25-1
SMILES
O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIKey
RTMMSCJWQYWMNK-UHFFFAOYSA-N
InChI
InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Methanesulfonic acid, 1,1,1-trifluoro-, 2,2,2-trifluoroethyl ester
  • Methanesulfonic acid, trifluoro-, 2,2,2-trifluoroethyl ester
  • Ethanol, 2,2,2-trifluoro-, trifluoromethanesulfonate
  • 2,2,2-Trifluoroethyl triflate
  • 2,2,2-Trifluoroethyl trifluoromethylsulfonate
  • Trifluoromethanesulfonic acid 2,2,2-trifluoroethyl ester

Work with 2,2,2-Trifluoroethyl trifluoromethanesulfonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2,2-Trifluoroethyl trichloromethanesulfonate23199-56-663 % similar Ethyl 1,1,1-trifluoromethanesulfonate425-75-256 % similar 2,2,2-Trifluoroethyl methanesulfonate25236-64-050 % similar Trifluoromethanesulfonic anhydride358-23-650 % similar Methyl trifluoromethanesulfonate333-27-744 % similar Bis(1,1-dimethylethyl)[[(trifluoromethyl)sulfonyl]oxy]silyl 1,1,1-trifluoromethanesulfonate85272-31-742 % similar Triethylsilyl 1,1,1-trifluoromethanesulfonate79271-56-041 % similar Trimethylsilyl trifluoromethanesulfonate27607-77-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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