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[(Phenylmethyl)Sulfonyl]Benzene
CAS: 3112-88-7 | C13H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3112-88-7
Molecular Formula:
C13H12O2S
Molecular Mass:
232.30 g/mol
Names and Synonyms:
[(Phenylmethyl)Sulfonyl]Benzene
Benzene, [(phenylmethyl)sulfonyl]-
Sulfone, benzyl phenyl
[(Phenylmethyl)sulfonyl]benzene
Benzyl phenyl sulfone
Phenyl benzyl sulfone
NSC 15407
Identifiers:
SMILES:
O=S(=O)(Cc1ccccc1)c1ccccc1
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
Key Properties
Melting Point
146 °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 | 232.30 g/mol | CAS Common Chemistry |
| 232.30400000000003 g/mol | RDKit | |
| 232.055800624 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 63.77380000000004 | RDKit |
