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Molecule
1-Phenyl-2-(Phenylsulfonyl)Ethanone
CAS: 3406-03-9 · C14H12O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3406-03-9
- Molecular Formula
- C14H12O3S
- Molecular Mass
- 260.31 g/mol
Identifiers
CAS Registry Number
3406-03-9
SMILES
O=C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChI Key
DREVPGKOIZVPQV-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2
Names and Synonyms
- 1-Phenyl-2-(Phenylsulfonyl)Ethanone Synonym
- Ethanone, 1-phenyl-2-(phenylsulfonyl)- Synonym
- Acetophenone, 2-(phenylsulfonyl)- Synonym
- 1-Phenyl-2-(phenylsulfonyl)ethanone Synonym
- Phenacyl phenyl sulfone Synonym
- ω-(Phenylsulfonyl)acetophenone Synonym
- α-(Phenylsulfonyl)acetophenone Synonym
- Benzoyl(phenylsulfonyl)methane Synonym
- Phenyl phenacyl sulfone Synonym
- 2-(Phenylsulfonyl)acetophenone Synonym
- Phenylacyl phenyl sulfone Synonym
- 1-Phenyl-2-phenylsulfonylethanone Synonym
- Benzoylmethyl phenyl sulfone Synonym
- NSC 2698 Synonym
- NSC 63073 Synonym
- NSC 633013 Synonym
- 1-Phenyl-2-(phenylsulfonyl)ethan-1-one Synonym
- 2-(Benzenesulfonyl)-1-phenylethan-1-one Synonym
- 2-(Benzenesulfonyl)-1-phenylethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.31 g/mol | CAS Common Chemistry |
| 260.314 g/mol | RDKit | |
| 260.307 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CS(=O)(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DREVPGKOIZVPQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Phenyl-2-(phenylsulfonyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.3432000000000004 | RDKit |
| 2.3432 | RDKit | |
| 2.5 | chempirical lib | |
| Molar Refractivity | 69.26730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 260.050715244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 260.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3S.
