1-(4-Chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one

C₁₂H₁₅ClO₃SCAS 207974-06-9274.76 g/mol

Open in Covalent MOL file

Aryl halide Ketone Sulfone

Properties

Molecular formula: C₁₂H₁₅ClO₃S
Molar mass: 274.76 g/mol
Exact mass: 274.0430 Da
logP: 2.73Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

207974-06-9

SMILES

CC(C)(C)C(=O)CS(=O)(=O)c1ccc(Cl)cc1

InChIKey

XTIUXIMZIKBBSU-UHFFFAOYSA-N

InChI

InChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3

Weigh it out

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

Names and synonyms

4 names

2-Butanone, 1-((4-chlorophenyl)sulfonyl)-3,3-dimethyl-
2-Butanone, 1-[(4-chlorophenyl)sulfonyl]-3,3-dimethyl-
1-(4-Chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one
1-((4-Chlorophenyl)sulfonyl)-3,3-dimethylbutan-2-one

Work with 1-(4-Chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one

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

1-[(4-Chlorophenyl)sulfonyl]-2-propanone5000-48-662 % similar 2-(4-Chlorobenzenesulfonyl)acetic acid3405-89-858 % similar 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone66346-01-853 % similar 4-Chlorophenylsulfonylacetonitrile1851-09-845 % similar 1-Chloro-4-(methylsulfonyl)benzene98-57-741 % similar (p-Tolylsulphonyl)acetone5366-49-440 % similar 4,4′-Dichlorodiphenyl sulfone80-07-940 % similar (4-Tolylsulphonyl)acetic acid3937-96-040 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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