Triphenylsulfonium triflate

C19H15F3O3S2CAS 66003-78-9412.44 g/mol

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Alkyl halideSulfonic acid

Properties

Molecular formula
C19H15F3O3S2
Molar mass
412.44 g/mol
Exact mass
412.0415 Da
logP
4.83Crippen estimate
Polar surface area
57.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 95 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
66003-78-9
SMILES
O=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIKey
FAYMLNNRGCYLSR-UHFFFAOYSA-M
InChI
InChI=1S/C18H15S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1

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Names and synonyms

12 names
  • Sulfonium, triphenyl-, 1,1,1-trifluoromethanesulfonate (1:1)
  • Sulfonium, triphenyl-, salt with trifluoromethanesulfonic acid (1:1)
  • Methanesulfonic acid, trifluoro-, ion(1-), triphenylsulfonium
  • Triphenylsulfonium trifluoromethanesulfonate
  • Triphenylsulfonium trifluoromethylsulfonate
  • TPS 105
  • WPAG 281
  • Triphenylsulfonium perfluoromethanesulfonate
  • SI 300
  • Triphenylsulfonium trifluoromethylsulfate
  • TPS-TF
  • San-aid SI 300

Work with Triphenylsulfonium triflate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Triflic acid1493-13-6Free acid Lithium triflate33454-82-9Salt Zinc triflate54010-75-2Salt Copper(II) triflate34946-82-2Salt Silver trifluoromethanesulfonate2923-28-6Salt Scandium(III) trifluoromethanesulfonate144026-79-9Salt N-Fluoropyridinium triflate107263-95-6Salt 1-Butyl-3-methylimidazolium trifluoromethanesulfonate174899-66-2Salt 1-Ethyl-3-methylimidazolium trifluoromethanesulfonate145022-44-2Salt Yttrium triflate52093-30-8Salt Diphenyliodonium triflate66003-76-7Salt Triphenylsulfonium nonafluorobutanesulfonate144317-44-2Salt

Similar compounds

Hafnium(IV) trifluoromethanesulfonate161337-67-350 % similar Bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate99326-34-842 % similar Bis(trifluoromethanesulfonyl)aniline37595-74-739 % similar 1,1,1-Trifluoro-N-(phenylmethyl)methanesulfonamide36457-58-635 % similar 1-Fluoro-2-[(trifluoromethyl)sulfonyl]benzene2358-41-033 % similar Bis[4-(diphenylsulfonio)phenyl] sulfide bis(hexafluorophosphate)74227-35-333 % similar tert-Butyl(diphenyl)silyl trifluoromethanesulphonate92886-86-731 % similar Sodium benzenesulfonate515-42-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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