Diphenyl-(trifluoromethyl)-sulfonium trifluoromethanesulfonate

C14H10F6O3S2CAS 147531-11-1404.34 g/mol

Open in Covalent MOL file
S+FFFFFFSOOO−
Alkyl halideSulfonic acid

Properties

Molecular formula
C14H10F6O3S2
Molar mass
404.34 g/mol
Exact mass
403.9976 Da
logP
4.29Crippen estimate
Polar surface area
57.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
147531-11-1
SMILES
C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
InChIKey
YHEBUXDOUNWVNZ-UHFFFAOYSA-M
InChI
InChI=1S/C13H10F3S.CHF3O3S/c14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1

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Names and synonyms

1 names
  • Diphenyl(trifluoromethyl)sulfanium trifluoromethanesulfonate

Work with Diphenyl-(trifluoromethyl)-sulfonium 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

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 Triphenylsulfonium triflate66003-78-9Salt Yttrium triflate52093-30-8Salt Diphenyliodonium triflate66003-76-7Salt

Similar compounds

Triphenylsulfonium nonafluorobutanesulfonate144317-44-245 % similar Hafnium(IV) trifluoromethanesulfonate161337-67-345 % similar Bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate99326-34-838 % similar 5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate160656-62-238 % similar Bis(trifluoromethanesulfonyl)aniline37595-74-736 % similar 1,1,1-Trifluoro-N-(phenylmethyl)methanesulfonamide36457-58-633 % similar S-(Trifluoromethyl)dibenzothiophenium tetrafluoroborate131880-16-531 % similar 1-Fluoro-2-[(trifluoromethyl)sulfonyl]benzene2358-41-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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