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1-[4-(Methylsulfonyl)Phenyl]Ethanone
CAS: 10297-73-1 | C9H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10297-73-1
Molecular Formula:
C9H10O3S
Molecular Mass:
198.24 g/mol
Names and Synonyms:
1-[4-(Methylsulfonyl)Phenyl]Ethanone
1-(4-Methanesulfonylphenyl)ethan-1-one
Ethanone, 1-[4-(methylsulfonyl)phenyl]-
Acetophenone, 4′-(methylsulfonyl)-
1-[4-(Methylsulfonyl)phenyl]ethanone
4′-(Methylsulfonyl)acetophenone
4-Methylsulfonylacetophenone
p-Methylsulfonylacetophenone
p-Acetylphenyl methyl sulfone
1-(4-Methylsulfonylphenyl)ethanone
NSC 403928
4-(Methylsulfonyl)propiophenone
1-[4-(Methylsulfonyl)phenyl]ethan-1-one
4-(Methanesulfonyl)acetophenone
Identifiers:
SMILES:
CC(=O)c1ccc(S(C)(=O)=O)cc1
InChI:
InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3
Key Properties
Melting Point
128-129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.24 g/mol | CAS Common Chemistry |
| 198.24299999999997 g/mol | RDKit | |
| 198.03506518 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)S(=O)(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KAVZYDHKJNABPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | 1-[4-(Methylsulfonyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 1.2927000000000002 | RDKit |
| Molar Refractivity | 49.55630000000003 | RDKit |
