(4-Methoxyphenyl)diphenylsulfonium triflate

C₂₀H₁₇F₃O₄S₂CAS 116808-67-4442.47 g/mol

Open in Covalent MOL file

Alkyl halide Ether Sulfonic acid

Properties

Molecular formula: C₂₀H₁₇F₃O₄S₂
Molar mass: 442.47 g/mol
Exact mass: 442.0520 Da
logP: 4.84Crippen estimate
Polar surface area: 66.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 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

116808-67-4

SMILES

COC1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

InChIKey

WBUSZOLVSDXDOC-UHFFFAOYSA-M

InChI

InChI=1S/C19H17OS.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)/q+1;/p-1

Weigh it out

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

Work with (4-Methoxyphenyl)diphenylsulfonium 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 Silver trifluoromethanesulfonate2923-28-6Salt Zinc triflate54010-75-2Salt Copper(II) triflate34946-82-2Salt Scandium(III) trifluoromethanesulfonate144026-79-9Salt N-Fluoropyridinium triflate107263-95-6Salt 1-Butyl-3-methylimidazolium trifluoromethanesulfonate174899-66-2Salt Triphenylsulfonium triflate66003-78-9Salt 1-Ethyl-3-methylimidazolium trifluoromethanesulfonate145022-44-2Salt Yttrium triflate52093-30-8Salt Diphenyliodonium triflate66003-76-7Salt

Similar compounds

Triphenylsulfonium nonafluorobutanesulfonate144317-44-248 % similar Hafnium(IV) trifluoromethanesulfonate161337-67-338 % similar Anisole100-66-337 % similar 4-Methoxybiphenyl613-37-637 % similar 1-Methoxy-4-(trifluoromethyl)benzene402-52-835 % similar 1-Methoxy-4-(trifluoromethoxy)benzene710-18-935 % similar 4-Methoxytrityl chloride14470-28-135 % similar 4,4′-Dimethoxytrityl chloride40615-36-935 % similar

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

Elsewhere

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