3-(Trifluoromethoxy)benzenesulfonyl chloride

C₇H₄ClF₃O₃SCAS 220227-84-9260.61 g/mol

Open in Covalent MOL file

Alkyl halide Ether

Properties

Molecular formula: C₇H₄ClF₃O₃S
Molar mass: 260.61 g/mol
Exact mass: 259.9522 Da
logP: 2.51Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage85.1% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

220227-84-9

SMILES

C1=CC(=CC(=C1)S(=O)(=O)Cl)OC(F)(F)F

InChIKey

DODDSXTWDSJCDN-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-2-5(4-6)14-7(9,10)11/h1-4H

Weigh it out

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

Names and synonyms

1 names

3-(Trifluoromethoxy)benzene-1-sulfonyl chloride

Work with 3-(Trifluoromethoxy)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

3-Methoxybenzenesulfonyl chloride10130-74-259 % similar 1,3-Benzenedisulfonyl dichloride585-47-756 % similar m-Trifluoromethylbenzenesulfonyl chloride777-44-655 % similar 1-Chloro-3-(trifluoromethoxy)benzene772-49-654 % similar 3-Fluorobenzenesulfonyl chloride701-27-953 % similar M-Toluenesulfonyl chloride1899-93-051 % similar 3-(Trifluoromethoxy)fluorobenzene1077-01-650 % similar 3-Chlorobenzenesulfonyl chloride2888-06-450 % similar

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

Same formula

2-(Trifluoromethoxy)benzene-1-sulfonyl chloride103008-51-1 4-(Trifluoromethoxy)benzenesulfonyl chloride94108-56-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook