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2-(Methylsulfonyl)Ethanol
CAS: 15205-66-0 | C3H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15205-66-0
Molecular Formula:
C3H8O3S
Molecular Mass:
124.16 g/mol
Names and Synonyms:
2-(Methylsulfonyl)Ethanol
Ethanol, 2-(methylsulfonyl)-
2-(Methylsulfonyl)ethanol
2-(Methylsulfonyl)ethyl alcohol
2-Hydroxyethyl methyl sulfone
2-(Methanesulfonyl)ethanol
2-Methanesulfonylethan-1-ol
Identifiers:
SMILES:
CS(=O)(=O)CCO
InChI:
InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3
Key Properties
Boiling Point
145 °C
CAS Common Chemistry
Melting Point
26-28 °C
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 | 124.16 g/mol | CAS Common Chemistry |
| 124.161 g/mol | RDKit | |
| 124.019415116 g/mol | RDKit | |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFTYFTKODBWKOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26-28 °C | CAS Common Chemistry |
| Name | 2-(Methylsulfonyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | -0.9766999999999999 | RDKit |
| Molar Refractivity | 26.79659999999999 | RDKit |
