m-Trifluoromethylbenzenesulfonyl chloride

C7H4ClF3O2SCAS 777-44-6244.61 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
Melting point
90–92 °C
Boiling point
88–90 °C (at 6 Torr)
logP
2.63Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
777-44-6
SMILES
O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChIKey
ONCAZCNPWWQQMW-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1-4H

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Names and synonyms

10 names
  • 3-(Trifluoromethyl)benzenesulfonyl chloride
  • Benzenesulfonyl chloride, 3-(trifluoromethyl)-
  • m-Toluenesulfonyl chloride, α,α,α-trifluoro-
  • m-(Trifluoromethyl)benzenesulfonyl chloride
  • α,α,α-Trifluoro-m-toluenesulfonyl chloride
  • 3-Trifluorobenzenesulfonyl chloride
  • 3-Trifluoromethylphenylsulfonyl chloride
  • Chloro 3-trifluoromethylphenyl sulfone
  • 3-Trifluoromethylbenzensulfonyl chloride
  • 3-(Trifluoromethyl)benzene-1-sulfonyl chloride

Reactions

Work with m-Trifluoromethylbenzenesulfonyl 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

3,5-Bis(trifluoromethyl)benzenesulphonyl chloride39234-86-168 % similar 1,3-Benzenedisulfonyl dichloride585-47-762 % similar 3-(Trifluoromethyl)benzene-1-sulfonamide672-58-260 % similar 3-Fluorobenzenesulfonyl chloride701-27-958 % similar 2-Chloro-4-(trifluoromethyl)benzenesulfonyl chloride175205-54-657 % similar 4-Chloro-3-(trifluoromethyl)benzenesulfonyl chloride32333-53-257 % similar 3-Bromo-5-(trifluoromethyl)benzenesulfonyl chloride351003-46-857 % similar 2-Chloro-5-(trifluoromethyl)benzenesulfonyl chloride54090-08-357 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Trifluoromethyl)benzenesulfonyl chloride2991-42-6 2-Trifluoromethylbenzenesulphonyl chloride776-04-5

Elsewhere

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