5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate

C14H8F6O3S2CAS 129946-88-9402.33 g/mol

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

Properties

Molecular formula
C14H8F6O3S2
Molar mass
402.33 g/mol
Exact mass
401.9819 Da
logP
4.27Crippen estimate
Polar surface area
57.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
129946-88-9
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3[S+]2C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
InChIKey
QXXHXTRTGZBOGD-UHFFFAOYSA-M
InChI
InChI=1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1

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Names and synonyms

1 names
  • S-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate

Work with 5-(Trifluoromethyl)dibenzothiophenium 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

5-(Trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate160656-62-258 % similar Hafnium(IV) trifluoromethanesulfonate161337-67-343 % similar Bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate99326-34-837 % similar Triphenylsulfonium nonafluorobutanesulfonate144317-44-235 % similar Bis(trifluoromethanesulfonyl)aniline37595-74-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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