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2-[(4-Methylphenyl)Sulfonyl]-1-Phenylethanone
CAS: 31378-03-7 | C15H14O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31378-03-7
Molecular Formula:
C15H14O3S
Molecular Mass:
274.34 g/mol
Names and Synonyms:
2-[(4-Methylphenyl)Sulfonyl]-1-Phenylethanone
Ethanone, 2-[(4-methylphenyl)sulfonyl]-1-phenyl-
Acetophenone, 2-(p-tolylsulfonyl)-
2-[(4-Methylphenyl)sulfonyl]-1-phenylethanone
(p-Tolylsulfonyl)benzoylmethane
Phenacyl p-tolyl sulfone
4-Methylphenyl phenacyl sulfone
2-(p-Toluenesulfonyl)acetophenone
p-Tolyl phenacyl sulfone
α-(p-Toluenesulfonyl)acetophenone
NSC 140338
1-Phenyl-2-tosylethanone
α-Tosylacetophenone
1-Phenyl-2-tosylethan-1-one
1-Phenyl-2-(toluene-4-sulfonyl)-ethanone
1-Phenyl-2-(4-methylphenylsulfonyl)ethan-1-one
2-(4-Methylbenzenesulfonyl)-1-phenylethan-1-one
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2)cc1
InChI:
InChI=1S/C15H14O3S/c1-12-7-9-14(10-8-12)19(17,18)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
Key Properties
Melting Point
110 °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 | 274.34 g/mol | CAS Common Chemistry |
| 274.341 g/mol | RDKit | |
| 274.066365308 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CS(=O)(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3S/c1-12-7-9-14(10-8-12)19(17,18)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFQXSRPFYWMUDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 2-[(4-Methylphenyl)sulfonyl]-1-phenylethanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 2.651620000000001 | RDKit |
| Molar Refractivity | 74.00430000000003 | RDKit |
