chempirical

2-(Trifluoromethyl)benzenesulfonyl chloride

C7H4ClF3O2SCAS 776-04-5244.61 g/mol

Open in Covalent MOL file
OSOClFFF
Alkyl halide

Properties

Molecular formula
C7H4ClF3O2S
Molar mass
244.61 g/mol
Exact mass
243.9573 Da
Boiling point
123–126 °C (at 5 Torr)
logP
2.63Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
776-04-5
SMILES
O=S(=O)(Cl)c1ccccc1C(F)(F)F
InChIKey
ZIZGWNOAHUCACM-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-4-2-1-3-5(6)7(9,10)11/h1-4H

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

Names and synonyms

5 names
  • Benzenesulfonyl chloride, 2-(trifluoromethyl)-
  • o-Toluenesulfonyl chloride, α,α,α-trifluoro-
  • 2-(Trifluoromethyl)phenylsulfonyl chloride
  • 2-(Trifluoromethyl)benzene-1-sulfonyl chloride
  • o-(Trifluoromethyl)benzenesulfonyl chloride

Work with 2-(Trifluoromethyl)benzenesulfonyl chloride

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

2,5-Bis(trifluoromethyl)benzenesulfonyl chloride351003-22-064 % similar 2-(Trifluoromethyl)benzenesulfonamide1869-24-558 % similar 2-(Trifluoromethoxy)benzene-1-sulfonyl chloride103008-51-153 % similar 2-Chlorobenzenesulfonyl chloride2905-23-950 % similar 2-Methylbenzenesulfonyl chloride133-59-548 % similar 1,2-Bis(trifluoromethyl)benzene433-95-448 % similar 1-Naphthalenesulfonyl chloride85-46-147 % similar 4-Bromo-3-(trifluoromethyl)benzenesulfonyl chloride351003-47-946 % similar

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

Same formula

4-(Trifluoromethyl)benzenesulfonyl chloride2991-42-6 m-Trifluoromethylbenzenesulfonyl chloride777-44-6

Elsewhere

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