chempirical

Phenylsulfonylacetone

C9H10O3SCAS 5000-44-2198.24 g/mol

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KetoneSulfone

Properties

Molecular formula
C9H10O3S
Molar mass
198.24 g/mol
Exact mass
198.0351 Da
logP
1.05Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5000-44-2
SMILES
CC(=O)CS(=O)(=O)C1=CC=CC=C1
InChIKey
YBLGSNMIIPIRFC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

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Names and synonyms

1 names
  • Benzenesulfonylacetone

Work with Phenylsulfonylacetone

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-Methylphenyl)sulfonyl]-2-propanone5366-49-469 % similar 1-[(4-Chlorophenyl)sulfonyl]-2-propanone5000-48-667 % similar 2-(Benzenesulfonyl)acetamide35008-50-559 % similar 1-Phenyl-2-(phenylsulfonyl)ethanone3406-03-958 % similar (Phenylsulfonyl)acetic acid3959-23-758 % similar Methyl 2-(phenylsulfonyl)acetate34097-60-457 % similar Ethyl phenylsulfonylacetate7605-30-354 % similar Bis(phenylsulfonyl)methane3406-02-852 % similar

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

Same formula

1-[4-(Methylsulfonyl)phenyl]ethanone10297-73-1 3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester13669-10-8

Elsewhere

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