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Molecule
[(Phenylmethyl)Sulfonyl]Benzene
CAS: 3112-88-7 · C13H12O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3112-88-7
- Molecular Formula
- C13H12O2S
- Molecular Mass
- 232.30 g/mol
Identifiers
CAS Registry Number
3112-88-7
SMILES
O=S(=O)(Cc1ccccc1)c1ccccc1
InChI Key
FABCMLOTUSCWOR-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O2S/c14-16(15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
Names and Synonyms
- [(Phenylmethyl)Sulfonyl]Benzene Synonym
- Benzene, [(phenylmethyl)sulfonyl]- Synonym
- Sulfone, benzyl phenyl Synonym
- [(Phenylmethyl)sulfonyl]benzene Synonym
- Benzyl phenyl sulfone Synonym
- Phenyl benzyl sulfone Synonym
- NSC 15407 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.30 g/mol | CAS Common Chemistry |
| 232.30400000000003 g/mol | RDKit | |
| 232.304 g/mol | RDKit | |
| 232.297 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O2S/c14-16(15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FABCMLOTUSCWOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | [(Phenylmethyl)sulfonyl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.6605000000000008 | RDKit |
| 2.6605 | RDKit | |
| 2.7 | chempirical lib | |
| Molar Refractivity | 63.77380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 232.055800624 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
180
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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.
External Resources
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MW = 232.30 g/mol. Edit any field — others recompute live.
