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Molecule
[(Methylsulfonyl)Methyl]Benzene
CAS: 3112-90-1 · C8H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3112-90-1
- Molecular Formula
- C8H10O2S
- Molecular Mass
- 170.23 g/mol
Identifiers
CAS Registry Number
3112-90-1
SMILES
CS(=O)(=O)Cc1ccccc1
InChI Key
BEARMXYKACECDH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Names and Synonyms
- [(Methylsulfonyl)Methyl]Benzene Synonym
- Benzene, [(methylsulfonyl)methyl]- Synonym
- Sulfone, benzyl methyl Synonym
- [(Methylsulfonyl)methyl]benzene Synonym
- Benzyl methyl sulfone Synonym
- Methyl benzyl sulfone Synonym
- NSC 409406 Synonym
- (Methanesulfonylmethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.23 g/mol | CAS Common Chemistry |
| 170.23300000000003 g/mol | RDKit | |
| 170.233 g/mol | RDKit | |
| 170.226 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BEARMXYKACECDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | [(Methylsulfonyl)methyl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.2312 | RDKit |
| Molar Refractivity | 44.989800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 170.04015056 g/mol | RDKit |
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
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MW = 170.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2S.
