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3'- (Methylsulfonyl) acetophenone

CAT: 0127-OR400538Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR400538Size:1 Each
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CAS Number
1877-66-3
MDL Number
MFCD22059230
Purity
95%
Smiles
CC(=O)c1cccc(c1)S(=O)(=O)C

Chemical Information

1-(3-Methanesulfonylphenyl)ethan-1-one
CAS Number1877-66-3
PubChem CID59741437
IUPAC Name1-(3-methylsulfonylphenyl)ethanone
Molecular FormulaC9H10O3S
Molecular Weight198.24
XLogP0.9
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=C1)S(=O)(=O)C
InChI
InChI=1S/C9H10O3S/c1-7(10)8-4-3-5-9(6-8)13(2,11)12/h3-6H,1-2H3
InChIKey
KXBGSIFAYKVMKG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-Methanesulfonylphenyl)ethan-1-one
CAS: 1877-66-3
CID: 59741437
Formula: C9H10O3S
MW: 198.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.24
XLogP30.9
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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