Back to Search
Molecule
2-(Ethylsulfonyl)Ethanol
CAS: 513-12-2 · C4H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 513-12-2
- Molecular Formula
- C4H10O3S
- Molecular Mass
- 138.19 g/mol
Identifiers
CAS Registry Number
513-12-2
SMILES
CCS(=O)(=O)CCO
InChI Key
LJNDRJPZYNGSKZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O3S/c1-2-8(6,7)4-3-5/h5H,2-4H2,1H3
Names and Synonyms
- 2-(Ethylsulfonyl)Ethanol Systematic Name
- 2-Hydroxyethyl ethyl sulfone Synonym
- Ethanol, 2-(ethylsulfonyl)- Synonym
- 2-(Ethylsulfonyl)ethanol Synonym
- Ethylsulfonylethyl alcohol Synonym
- NSC 60543 Synonym
- 2-(Ethanesulfonyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.19 g/mol | CAS Common Chemistry |
| 138.18800000000002 g/mol | RDKit | |
| 138.188 g/mol | RDKit | |
| 138.181 g/mol | chempirical lib | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(CC)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3S/c1-2-8(6,7)4-3-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJNDRJPZYNGSKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 2-(Ethylsulfonyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.5866 | RDKit |
| Molar Refractivity | 31.413599999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 138.03506518 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
Convert
Quick conversion
MW = 138.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O3S.
