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Ethanesulfonic Acid
CAS: 594-45-6 | C2H6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-45-6
Molecular Formula:
C2H6O3S
Molecular Weight:
110.13399999999999 g/mol
Names and Synonyms:
Ethanesulfonic Acid
Ethanesulfonic acid
Ethylsulfonic acid
1-Ethanesulfonic acid
Identifiers:
SMILES:
CCS(=O)(=O)O
InChI:
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.13399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.003765052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.13 g/mol | Legacy Database |
| density | 1.29 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethanesulfonic_acid None | Legacy Database |
| cas-boiling-point | 123 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)CC None | Legacy Database |
| cas-density | 1.2889 g/cm3 @ Temp: 75 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -17 °C None | Legacy Database |
| cas-name | Ethanesulfonic acid None | Legacy Database |
| wikipedia-name | Ethanesulfonic acid None | Legacy Database |
| LogP | -0.10589999999999994 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.089599999999994 | RDKit |
