Bis(4-tert-butylphenyl)iodonium triflate

C₂₁H₂₆F₃IO₃SCAS 84563-54-2542.40 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Sulfonic acid

Properties

Molecular formula: C₂₁H₂₆F₃IO₃S
Molar mass: 542.40 g/mol
Exact mass: 542.0599 Da
logP: 2.46Crippen estimate
Polar surface area: 57.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H400 Very toxic to aquatic life50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

84563-54-2

SMILES

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

InChIKey

VGZKCAUAQHHGDK-UHFFFAOYSA-M

InChI

InChI=1S/C20H26I.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2-1(3,4)8(5,6)7/h7-14H,1-6H3;(H,5,6,7)/q+1;/p-1

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Names and synonyms

1 names

Bis(4-tert-butylphenyl)iodonium trifluoromethanesulfonate

Work with Bis(4-tert-butylphenyl)iodonium 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 Copper(II) triflate34946-82-2Salt Zinc triflate54010-75-2Salt 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 Diphenyliodonium triflate66003-76-7Salt Yttrium triflate52093-30-8Salt

Similar compounds

Hafnium(IV) trifluoromethanesulfonate161337-67-343 % similar 1,4-Di-tert-butylbenzene1012-72-238 % similar 4-tert-Butylbenzenesulfonyl chloride15084-51-237 % similar 4-tert-Butylbenzenesulfonamide6292-59-737 % similar Bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate99326-34-837 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-834 % similar 4-(tert-Butyl)benzyl mercaptan49543-63-733 % similar 4-tert-Butylbenzaldehyde939-97-933 % similar

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

Elsewhere

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