Back to Search
Molecule
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
Identifiers
CAS Registry Number
3112-85-4
SMILES
CS(=O)(=O)c1ccccc1
InChI Key
JCDWETOKTFWTHA-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
Names and Synonyms
- Methyl Phenyl Sulfone Synonym
- Benzene, (methylsulfonyl)- Synonym
- Sulfone, methyl phenyl Synonym
- (Methylsulfonyl)benzene Synonym
- Methyl phenyl sulfone Synonym
- Phenyl methyl sulfone Synonym
- (Phenylsulfonyl)methane Synonym
- NSC 41587 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.21 g/mol | CAS Common Chemistry |
| 156.20600000000002 g/mol | RDKit | |
| 156.206 g/mol | RDKit | |
| 156.199 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 156.024500496 g/mol | RDKit |
| Boiling Point | 63 °C @ 0.03 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 156.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2S.
