Comins' reagent

C₇H₃ClF₆N₂O₄S₂CAS 145100-51-2392.67 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Sulfonamide

Properties

Molecular formula: C₇H₃ClF₆N₂O₄S₂
Molar mass: 392.67 g/mol
Exact mass: 391.9127 Da
logP: 2.24Crippen estimate
Polar surface area: 84.4 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed10% of notifiers
H312 Harmful in contact with skin10% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled10% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

145100-51-2

SMILES

O=S(=O)(N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F

InChIKey

TUFGVZMNGTYAQD-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClF6N2O4S2/c8-4-1-2-5(15-3-4)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h1-3H

Weigh it out

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

Names and synonyms

12 names

N,N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridinamine
Methanesulfonamide, N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-
N-(5-Chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide
2-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine
N-(5-Chloro-2-pyridyl)triflimide
NSC 683533
N-(5-Chloropyridin-2-yl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide
N,N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridylamine
N-(5-Chloro-2-pyridyl)-N-(trifluoromethanesulfonyl)trifluoromethanesulfonamide
2-[N,N-Bis(trifluoromethanesulfonyl)amino]-5-chloropyridine
1-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine
2-[N,N-Bis(Trifluoromethylsulphonyl)amino]-5-chloropyridine

Reactions

PYRIDINE-DERIVED TRIFLATING REAGENTS: N-(2-PYRIDYL)-TRIFLIMIDE AND N-(5-CHLORO-2-PYRIDYL)TRIFLIMIDE (Methanesulfonamide, 1,1,1-trifluoro-N-2-pyridinyl-N-[(trifluoromethyl)sulfonyl]-] and Methanesulfonamide, N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-)product

Work with Comins' reagent

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

2-[N,N-Bis(trifluoromethylsulfonyl)amino]pyridine145100-50-156 % similar Bis(trifluoromethanesulfonyl)aniline37595-74-749 % similar 5-Chloro-2-fluoropyridine1480-65-537 % similar 2,5-Dichloropyridine16110-09-135 % similar 5-Chloro-2(1H)-pyridinone4214-79-333 % similar 6-(5-Chloro-2-pyridinyl)-6,7-dihydro-7-hydroxy-5H-pyrrolo[3,4-B]pyrazin-5-one43200-81-333 % similar 5-Chloro-2-methylpyridine72093-07-333 % similar 1-Chloro-4-(trifluoromethoxy)benzene461-81-433 % similar

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

Elsewhere

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