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2'- (Methylsulfonyl) acetophenone

CAT: 0127-OR400536-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR400536-01Size:100 mg
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CAS Number
3323-76-0
MDL Number
MFCD08695763
Purity
95%
Smiles
CC(=O)c1ccccc1S(=O)(=O)C

Chemical Information

1-(2-Methanesulfonylphenyl)ethan-1-one
CAS Number3323-76-0
PubChem CID12630798
IUPAC Name1-(2-methylsulfonylphenyl)ethanone
Molecular FormulaC9H10O3S
Molecular Weight198.24
XLogP0.8
Topological Polar Surface Area59.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity286
SMILES
CC(=O)C1=CC=CC=C1S(=O)(=O)C
InChI
InChI=1S/C9H10O3S/c1-7(10)8-5-3-4-6-9(8)13(2,11)12/h3-6H,1-2H3
InChIKey
WSKOAKKDKHMMAU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Methanesulfonylphenyl)ethan-1-one
CAS: 3323-76-0
CID: 12630798
Formula: C9H10O3S
MW: 198.24
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.24
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass198.03506535
Monoisotopic Mass198.03506535
Topological Polar Surface Area59.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity286
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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