Diphenylammonium trifluoromethanesulfonate

C₁₃H₁₂F₃NO₃SCAS 164411-06-7319.30 g/mol

Open in Covalent MOL file

Alkyl halide Secondary amine Sulfonic acid

Properties

Molecular formula: C₁₃H₁₂F₃NO₃S
Molar mass: 319.30 g/mol
Exact mass: 319.0490 Da
logP: 2.26Crippen estimate
Polar surface area: 73.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.4% 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

164411-06-7

SMILES

C1=CC=C(C=C1)[NH2+]C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]

InChIKey

MGEGQAUINMTPGX-UHFFFAOYSA-N

InChI

InChI=1S/C12H11N.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10,13H;(H,5,6,7)

Weigh it out

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

Work with Diphenylammonium 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 Diphenylamine122-39-4Free base 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

Similar compounds

Hafnium(IV) trifluoromethanesulfonate161337-67-352 % similar Bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate99326-34-843 % similar Bis(trifluoromethanesulfonyl)aniline37595-74-740 % similar Triphenylsulfonium nonafluorobutanesulfonate144317-44-240 % similar 1,1,1-Trifluoro-N-(phenylmethyl)methanesulfonamide36457-58-636 % similar 1-Fluoro-2-[(trifluoromethyl)sulfonyl]benzene2358-41-034 % similar Benzenesulfonyl fluoride368-43-433 % similar tert-Butyl(diphenyl)silyl trifluoromethanesulphonate92886-86-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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