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Ethyl Sulfone
CAS: 597-35-3 | C4H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
597-35-3
Molecular Formula:
C4H10O2S
Molecular Mass:
122.19 g/mol
Names and Synonyms:
Ethyl Sulfone
Ethane, 1,1′-sulfonylbis-
Ethyl sulfone
1,1′-Sulfonylbis[ethane]
Diethyl sulfone
NSC 145719
(Ethylsulfonyl)ethane
1-Ethylsulfonyl-ethane
(Ethanesulfonyl)ethane
Identifiers:
SMILES:
CCS(=O)(=O)CC
InChI:
InChI=1S/C4H10O2S/c1-3-7(5,6)4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
248 °C
CAS Common Chemistry
Melting Point
73.5 °C
CAS Common Chemistry
Density
1.30 g/cm³
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 | 122.19 g/mol | CAS Common Chemistry |
| 122.189 g/mol | RDKit | |
| 122.04015056 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3035 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 248 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O2S/c1-3-7(5,6)4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBDUIEKYVPVZJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73.5 °C | CAS Common Chemistry |
| Name | Ethyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.44100000000000006 | RDKit |
| Molar Refractivity | 30.00179999999999 | RDKit |
