Back to Search
Molecule
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
Identifiers
CAS Registry Number
10297-73-1
SMILES
CC(=O)c1ccc(S(C)(=O)=O)cc1
InChI Key
KAVZYDHKJNABPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3
Names and Synonyms
- 1-[4-(Methylsulfonyl)Phenyl]Ethanone Synonym
- 1-(4-Methanesulfonylphenyl)ethan-1-one Synonym
- Ethanone, 1-[4-(methylsulfonyl)phenyl]- Synonym
- Acetophenone, 4′-(methylsulfonyl)- Synonym
- 1-[4-(Methylsulfonyl)phenyl]ethanone Synonym
- 4′-(Methylsulfonyl)acetophenone Synonym
- 4-Methylsulfonylacetophenone Synonym
- p-Methylsulfonylacetophenone Synonym
- p-Acetylphenyl methyl sulfone Synonym
- 1-(4-Methylsulfonylphenyl)ethanone Synonym
- NSC 403928 Synonym
- 4-(Methylsulfonyl)propiophenone Synonym
- 1-[4-(Methylsulfonyl)phenyl]ethan-1-one Synonym
- 4-(Methanesulfonyl)acetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.24 g/mol | CAS Common Chemistry |
| 198.24299999999997 g/mol | RDKit | |
| 198.243 g/mol | RDKit | |
| 198.236 g/mol | chempirical lib | |
| 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 |
| 1.2927 | RDKit | |
| Molar Refractivity | 49.55630000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 198.03506518 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 198.24 g/mol. Edit any field — others recompute live.
