(4-Fluoro-phenyl)-methanesulfonyl chloride

C₇H₆ClFO₂SCAS 103360-04-9208.63 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₇H₆ClFO₂S
Molar mass: 208.63 g/mol
Exact mass: 207.9761 Da
logP: 1.89Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed91.1% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

103360-04-9

SMILES

C1=CC(=CC=C1CS(=O)(=O)Cl)F

InChIKey

UUQGWVIRPCRTSA-UHFFFAOYSA-N

InChI

InChI=1S/C7H6ClFO2S/c8-12(10,11)5-6-1-3-7(9)4-2-6/h1-4H,5H2

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 2H), 7.03 (dd, J = 7.7 Hz, J(H,F) = 8.8 Hz, 2H), 4.41 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.6 (d, J(C,F) = 245.0 Hz), 136.3 (d, J(C,F) = 3.2 Hz), 127.8 (d, J(C,F) = 8.0 Hz), 114.2 (d, J(C,F) = 21.0 Hz), 55.3.

[M + H]+

[M + H]+ Calcd for C7H7ClFO2S 208.9834

[M + Na]+

[M + Na]+ Calcd for C7H6ClFNaO2S 230.9653

[M − H]−

[M − H]− Calcd for C7H5ClFO2S 206.9688

Elemental analysis

Anal. Calcd for C7H6ClFO2S: C, 40.30; H, 2.90; S, 15.37.

Weigh it out

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

Names and synonyms

1 name

(4-Fluorophenyl)methanesulfonyl Chloride

Work with (4-Fluoro-phenyl)-methanesulfonyl 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

(4-Chlorophenyl)methanesulfonyl chloride6966-45-662 % similar Benzenemethanesulfonyl chloride1939-99-761 % similar 4-Methylbenzylsulfonyl chloride51419-59-160 % similar 3,4-Dichlorophenylmethanesulfonyl chloride85952-30-352 % similar 4-Nitrobenzenemethanesulfonyl chloride4025-75-651 % similar 4-Fluorobenzylsulfonylacetonitrile175276-84-347 % similar 4-Fluorobenzyl chloride352-11-446 % similar 4-Fluorobenzenesulfonyl chloride349-88-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Fluoro-2-methylbenzenesulfonyl chloride445-05-6 2-Fluoro-4-methylbenzenesulfonyl chloride518070-29-6 4-Fluoro-3-methylbenzenesulfonyl chloride629672-19-1 4-Fluoro-2-methylbenzenesulfonyl chloride7079-48-3 2-Fluoro-5-methylbenzenesulfonyl chloride870704-14-6 3-Fluoro-4-methylbenzenesulfonyl chloride90260-13-2

Elsewhere

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