5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate

C₁₄H₈F₆O₃S₂CAS 129946-88-9402.33 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonic 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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

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

Similar compounds

Triphenylsulfonium triflate66003-78-955 % similar S-(Trifluoromethyl)dibenzothiophenium tetrafluoroborate131880-16-554 % similar Diphenyliodonium triflate66003-76-751 % similar 2,6-Dichloro-1-fluoropyridinium triflate130433-68-044 % similar (4-Methoxyphenyl)diphenylsulfonium triflate116808-67-444 % similar Lutetium(III) trifluoromethanesulfonate126857-69-043 % similar Indium(III) trifluoromethanesulfonate128008-30-043 % similar Erbium triflate139177-64-343 % similar

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

Elsewhere

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