chempirical

1,1,1,3,3,3-Hexafluoropropan-2-yl p-toluenesulfonate

C10H8F6O3SCAS 67674-48-0322.22 g/mol

Open in Covalent MOL file
SOOOFFFFFF
Alkyl halideSulfonate ester

Properties

Molecular formula
C10H8F6O3S
Molar mass
322.22 g/mol
Exact mass
322.0098 Da
Boiling point
133.5–134 °C (at 30 Torr)
logP
3.19Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
67674-48-0
SMILES
Cc1ccc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1
InChIKey
QGSVBFAODCJVIZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3

Weigh it out

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

Names and synonyms

6 names
  • 2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
  • 2-Propanol, 1,1,1,3,3,3-hexafluoro-, 4-methylbenzenesulfonate
  • 2,2,2-Trifluoro-1-(trifluoromethyl)ethyl tosylate
  • NSC 179424
  • 1,1,1,3,3,3-Hexafluoro-2-propyl tosylate
  • 1,1,1,3,3,3-Hexafluoropropan-2-yl 4-methylbenzene-1-sulfonate

Work with 1,1,1,3,3,3-Hexafluoropropan-2-yl 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

P-Toluenesulfonic anhydride4124-41-855 % similar 2,2,2-Trifluoroethyl P-toluenesulfonate433-06-754 % similar Methyl P-toluenesulfonate80-48-851 % similar Ethylene glycol ditosylate6315-52-250 % similar 1,3-Propanediol ditosylate5469-66-947 % similar Ethyl P-toluenesulfonate80-40-047 % similar (R)-Glycidyl tosylate113826-06-546 % similar (S)-Glycidyl tosylate70987-78-946 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook