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Molecule
(Ethylsulfonyl)Benzene
CAS: 599-70-2 · C8H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 599-70-2
- Molecular Formula
- C8H10O2S
- Molecular Mass
- 170.23 g/mol
Identifiers
CAS Registry Number
599-70-2
SMILES
CCS(=O)(=O)c1ccccc1
InChI Key
VBQUDDWATQWCPP-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Names and Synonyms
- (Ethylsulfonyl)Benzene Synonym
- Benzene, (ethylsulfonyl)- Synonym
- Sulfone, ethyl phenyl Synonym
- (Ethylsulfonyl)benzene Synonym
- Ethyl phenyl sulfone Synonym
- Phenyl ethyl sulfone Synonym
- Phenylsulfonylethane Synonym
- (Ethanesulfonyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.23 g/mol | CAS Common Chemistry |
| 170.233 g/mol | RDKit | |
| 170.226 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBQUDDWATQWCPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | (Ethylsulfonyl)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 | 1.4802000000000002 | RDKit |
| 1.4802 | RDKit | |
| Molar Refractivity | 44.168800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 170.04015056 g/mol | RDKit |
| Boiling Point | 101-103 °C @ 1 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
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MW = 170.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2S.
