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Methyl Phenyl Sulfone
CAS: 3112-85-4 | C7H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3112-85-4
Molecular Formula:
C7H8O2S
Molecular Mass:
156.21 g/mol
Names and Synonyms:
Methyl Phenyl Sulfone
Benzene, (methylsulfonyl)-
Sulfone, methyl phenyl
(Methylsulfonyl)benzene
Methyl phenyl sulfone
Phenyl methyl sulfone
(Phenylsulfonyl)methane
NSC 41587
Identifiers:
SMILES:
CS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
Key Properties
Boiling Point
63 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
86 °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 | 156.21 g/mol | CAS Common Chemistry |
| 156.20600000000002 g/mol | RDKit | |
| 156.024500496 g/mol | RDKit | |
| Boiling Point | 63 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JCDWETOKTFWTHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | Methyl phenyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.0901 | RDKit |
| Molar Refractivity | 39.55180000000002 | RDKit |
