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4'- (Ethylsulphonyl) acetophenone

CAT: 0127-OR8170-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR8170-01Size:100 mg
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CAS Number
99186-50-2
Synonyms
1-[4- (Ethylsulphonyl) phenyl]ethan-1-one
MDL Number
MFCD02261886
Purity
97%
Smiles
CCS(=O)(=O)c1ccc(cc1)C(=O)C

Chemical Information

1-[4-(Ethanesulfonyl)phenyl]ethan-1-one
CAS Number99186-50-2
PubChem CID14507740
IUPAC Name1-(4-ethylsulfonylphenyl)ethanone
Molecular FormulaC10H12O3S
Molecular Weight212.27
XLogP1.2
Topological Polar Surface Area59.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity292
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C10H12O3S/c1-3-14(12,13)10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
InChIKey
KICSQJXULGTAGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[4-(Ethanesulfonyl)phenyl]ethan-1-one
CAS: 99186-50-2
CID: 14507740
Formula: C10H12O3S
MW: 212.27
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.27
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass212.05071541
Monoisotopic Mass212.05071541
Topological Polar Surface Area59.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity292
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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CatalogName
sc-2622364'- (Ethylsulphonyl) acetophenone
MBS5758342Acetophenone
sc-2613964- (Ethylsulphonyl) benzeneboronic acid

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