chempirical

N-Fluoro-5-(trifluoromethyl)pyridinium-2-sulfonate

C6H3F4NO3SCAS 147541-08-0245.15 g/mol

Open in Covalent MOL file
N+FFFFSOOO−
Alkyl halideSulfonic acid

Properties

Molecular formula
C6H3F4NO3S
Molar mass
245.15 g/mol
Exact mass
244.9770 Da
logP
0.63Crippen estimate
Polar surface area
61.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
147541-08-0
SMILES
C1=CC(=[N+](C=C1C(F)(F)F)F)S(=O)(=O)[O-]
InChIKey
MEYCMYZKEHOPIF-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F4NO3S/c7-6(8,9)4-1-2-5(11(10)3-4)15(12,13)14/h1-3H

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Names and synonyms

1 names
  • 1-Fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate

Work with N-Fluoro-5-(trifluoromethyl)pyridinium-2-sulfonate

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

N-Fluoro-4-methylpyridinium-2-sulfonate147540-88-342 % similar 2,6-Dinitro-4-trifluoromethylbenzenesulfonic acid sodium salt54495-25-935 % similar 1,4-Bis(trifluoromethyl)benzene433-19-234 % similar 4-(Trifluoromethyl)benzenesulfonyl chloride2991-42-634 % similar 4-(Trifluoromethyl)benzenesulfonamide830-43-334 % similar 5-(Trifluoromethyl)-2-pyridinesulfonyl chloride174485-72-433 % similar N-Fluoro-4,6-dimethylpyridinium-2-sulfonate147541-01-333 % similar 2-Chloro-4-(trifluoromethyl)benzenesulfonyl chloride175205-54-633 % similar

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

Elsewhere

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