chempirical

O-(3,4,5-Trifluorophenyl) carbonochloridothioate

C7H2ClF3OSCAS 959586-39-1226.60 g/mol

Open in Covalent MOL file
FOSClFF
Aryl halide

Properties

Molecular formula
C7H2ClF3OS
Molar mass
226.60 g/mol
Exact mass
225.9467 Da
logP
3.01Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
959586-39-1
SMILES
Fc1cc(OC(=S)Cl)cc(F)c1F
InChIKey
HWWIYFYGBRJVPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF3OS/c8-7(13)12-3-1-4(9)6(11)5(10)2-3/h1-2H

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Names and synonyms

1 names
  • Carbonochloridothioic acid, O-(3,4,5-trifluorophenyl) ester

Work with O-(3,4,5-Trifluorophenyl) carbonochloridothioate

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

O-(4-Methylphenyl) carbonochloridothioate937-63-343 % similar 2,3,4,5-Tetrafluorobenzoyl chloride94695-48-438 % similar 1,2,3,5-Tetrafluorobenzene2367-82-037 % similar 2,3,5,6-Tetrafluorobenzoyl chloride107535-73-936 % similar 2,3,5-Trifluorobenzoyl chloride240800-48-036 % similar 2,4,5-Trifluoro-3-methoxybenzoyl chloride112811-66-235 % similar Pentafluorobenzene363-72-434 % similar 5-Bromo-1,2,3-trifluorobenzene138526-69-934 % similar

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

Elsewhere

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