1-[(Trifluoromethyl)sulphonyl]-1H-imidazole

C₄H₃F₃N₂O₂SCAS 29540-81-6200.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₃F₃N₂O₂S
Molar mass: 200.14 g/mol
Exact mass: 199.9867 Da
logP: 0.58Crippen estimate
Polar surface area: 52.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed95% of notifiers
H312 Harmful in contact with skin95% of notifiers
H332 Harmful if inhaled95% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

29540-81-6

SMILES

O=S(=O)(n1ccnc1)C(F)(F)F

InChIKey

YGABUCCNCBMODG-UHFFFAOYSA-N

InChI

InChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)9-2-1-8-3-9/h1-3H

Weigh it out

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

Names and synonyms

9 names

1-[(Trifluoromethyl)sulfonyl]-1H-imidazole
1H-Imidazole, 1-[(trifluoromethyl)sulfonyl]-
Imidazole, 1-[(trifluoromethyl)sulfonyl]-
N-Trifluoromethanesulfonylimidazole
NSC 114260
NSC 270680
1-(Trifluoromethanesulfonyl)imidazole
1-Trifluoromethanesulfonyl-1H-imidazole
1-(Trifluoromethylsulfonyl)imidazole

Work with 1-[(Trifluoromethyl)sulphonyl]-1H-imidazole

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

1,1′-Sulfonyldiimidazole7189-69-752 % similar Imidazole-1-sulfonic acid dimethyl amine78162-58-047 % similar 1-(Methylsulfonyl)-1H-imidazole40736-26-347 % similar 1-(p-Toluenesulfonyl)imidazole2232-08-838 % similar 1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole50257-39-136 % similar 1-(Trifluoroacetyl)imidazole1546-79-835 % similar 1-(2',4',6'-Triisopropylbenzenesulfonyl)imidazole50257-40-434 % similar 2,2,3,3,3-Pentafluoro-1-(1H-imidazol-1-yl)-1-propanone71735-32-533 % similar

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

Elsewhere

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