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Benzenesulphonyl acetone

CAT: 0127-OR0456-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR0456-01Size:250 mg
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CAS Number
5000-44-2
Synonyms
Phenylsulfonylacetone
MDL Number
MFCD00047794
Purity
97%
Smiles
CC(=O)CS(=O)(=O)c1ccccc1

Chemical Information

Phenylsulfonylacetone
CAS Number5000-44-2
PubChem CID735827
IUPAC Name1-(benzenesulfonyl)propan-2-one
Molecular FormulaC9H10O3S
Molecular Weight198.24
XLogP0.9
Topological Polar Surface Area59.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity268
SMILES
CC(=O)CS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
YBLGSNMIIPIRFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenylsulfonylacetone
CAS: 5000-44-2
CID: 735827
Formula: C9H10O3S
MW: 198.24
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.24
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass198.03506535
Monoisotopic Mass198.03506535
Topological Polar Surface Area59.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity268
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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