chempirical

2,2,2-Trifluoroethyl P-toluenesulfonate

C9H9F3O3SCAS 433-06-7254.22 g/mol

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Alkyl halideSulfonate ester

Properties

Molecular formula
C9H9F3O3S
Molar mass
254.22 g/mol
Exact mass
254.0224 Da
Melting point
41 °C
Boiling point
87–92 °C (at 0.1 Torr)
logP
2.26Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
433-06-7
SMILES
Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChIKey
IGKCQDUYZULGBM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

10 names
  • Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
  • 2,2,2-Trifluoroethyl 4-toluenesulfonate
  • NSC 77401
  • p-Toluenesulfonic acid 2,2,2-trifluoroethyl ester
  • Toluene-4-sulfonic acid 2,2,2-trifluoroethyl ester
  • 2,2,2-Trifluoroethyl 4-methylbenzenesulfonate
  • 2,2,2-Trifluoroethanol 4-methylbenzenesulfonate
  • Ethanol, 2,2,2-trifluoro-, p-toluenesulfonate
  • Ethanol, 2,2,2-trifluoro-, 4-methylbenzenesulfonate
  • 2,2,2-Trifluoroethyl tosylate

Work with 2,2,2-Trifluoroethyl P-toluenesulfonate

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

Ethylene glycol ditosylate6315-52-264 % similar 1,3-Propanediol ditosylate5469-66-960 % similar Ethyl P-toluenesulfonate80-40-060 % similar 2-Methoxyethyl P-toluenesulfonate17178-10-859 % similar Triethylene glycol ditosylate19249-03-758 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-458 % similar Propyl 4-methylbenzenesulfonate599-91-757 % similar Methyl P-toluenesulfonate80-48-856 % similar

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

Elsewhere

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