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

C₁₂H₁₅ClO₃SCAS 207974-06-9274.76 g/mol

Open in Covalent MOL file

Halogen 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

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

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

Names and synonyms

3 names

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

Elsewhere

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