1-[(4-Chlorophenyl)sulfonyl]-2-propanone

C9H9ClO3SCAS 5000-48-6232.68 g/mol

Open in Covalent MOL file
OSOOCl
Aryl halideKetoneSulfone

Properties

Molecular formula
C9H9ClO3S
Molar mass
232.68 g/mol
Exact mass
231.9961 Da
Melting point
83 °C
logP
1.70Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
5000-48-6
SMILES
CC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIKey
BRDBHPZILGTBFY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO3S/c1-7(11)6-14(12,13)9-4-2-8(10)3-5-9/h2-5H,6H2,1H3

Weigh it out

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Names and synonyms

7 names
  • 2-Propanone, 1-[(4-chlorophenyl)sulfonyl]-
  • 2-Propanone, 1-[(p-chlorophenyl)sulfonyl]-
  • (p-Chlorophenylsulfonyl)acetone
  • 1-(4-Chlorophenylsulfonyl)propan-2-one
  • 1-(4-Chlorobenzenesulfonyl)propan-2-one
  • 1-[(4-Chlorophenyl)sulfonyl]acetone
  • 4-Chlorophenylsulfonylacetone

Work with 1-[(4-Chlorophenyl)sulfonyl]-2-propanone

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

(p-Tolylsulphonyl)acetone5366-49-468 % similar Phenylsulfonylacetone5000-44-267 % similar 1-(4-Chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one207974-06-962 % similar 2-(4-Chlorobenzenesulfonyl)acetic acid3405-89-861 % similar 1-(p-Chlorophenyl)acetone5586-88-951 % similar 4-Chlorophenylsulfonylacetonitrile1851-09-847 % similar 1-[(4-Chlorophenyl)thio]-2-propanone25784-83-247 % similar N-(4-Chlorophenyl)-3-oxobutanamide101-92-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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