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Molecule
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
Identifiers
CAS Registry Number
31378-03-7
SMILES
Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2)cc1
InChI Key
RFQXSRPFYWMUDV-UHFFFAOYSA-N
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
Names and Synonyms
- 2-[(4-Methylphenyl)Sulfonyl]-1-Phenylethanone Synonym
- Ethanone, 2-[(4-methylphenyl)sulfonyl]-1-phenyl- Synonym
- Acetophenone, 2-(p-tolylsulfonyl)- Synonym
- 2-[(4-Methylphenyl)sulfonyl]-1-phenylethanone Synonym
- (p-Tolylsulfonyl)benzoylmethane Synonym
- Phenacyl p-tolyl sulfone Synonym
- 4-Methylphenyl phenacyl sulfone Synonym
- 2-(p-Toluenesulfonyl)acetophenone Synonym
- p-Tolyl phenacyl sulfone Synonym
- α-(p-Toluenesulfonyl)acetophenone Synonym
- NSC 140338 Synonym
- 1-Phenyl-2-tosylethanone Synonym
- α-Tosylacetophenone Synonym
- 1-Phenyl-2-tosylethan-1-one Synonym
- 1-Phenyl-2-(toluene-4-sulfonyl)-ethanone Synonym
- 1-Phenyl-2-(4-methylphenylsulfonyl)ethan-1-one Synonym
- 2-(4-Methylbenzenesulfonyl)-1-phenylethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.34 g/mol | CAS Common Chemistry |
| 274.341 g/mol | RDKit | |
| 274.334 g/mol | chempirical lib | |
| 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 |
| 2.6516 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 74.00430000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 274.066365308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 274.34 g/mol. Edit any field — others recompute live.
