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Molecule
Ethyl Sulfone
CAS: 597-35-3 · C4H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 597-35-3
- Molecular Formula
- C4H10O2S
- Molecular Mass
- 122.19 g/mol
Identifiers
CAS Registry Number
597-35-3
SMILES
CCS(=O)(=O)CC
InChI Key
MBDUIEKYVPVZJH-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2S/c1-3-7(5,6)4-2/h3-4H2,1-2H3
Names and Synonyms
- Ethyl Sulfone Common Name
- Ethane, 1,1′-sulfonylbis- Synonym
- Ethyl sulfone Synonym
- 1,1′-Sulfonylbis[ethane] Synonym
- Diethyl sulfone Synonym
- NSC 145719 Synonym
- (Ethylsulfonyl)ethane Synonym
- 1-Ethylsulfonyl-ethane Synonym
- (Ethanesulfonyl)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.19 g/mol | CAS Common Chemistry |
| 122.189 g/mol | RDKit | |
| 122.182 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3035 g/cm3 @ 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 |
| 0.441 | RDKit | |
| Molar Refractivity | 30.00179999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.04015056 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 = 122.19 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
