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Molecule
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 Mass
- 110.13 g/mol
Identifiers
CAS Registry Number
594-45-6
SMILES
CCS(=O)(=O)O
InChI Key
CCIVGXIOQKPBKL-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
Names and Synonyms
- Ethanesulfonic Acid Synonym
- Ethanesulfonic acid Synonym
- Ethylsulfonic acid Synonym
- 1-Ethanesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.13 g/mol | CAS Common Chemistry |
| 110.13399999999999 g/mol | RDKit | |
| 110.134 g/mol | RDKit | |
| 110.127 g/mol | chempirical lib | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2889 g/cm3 @ 75 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethanesulfonic_acid | CAS Common Chemistry |
| Boiling Point | 123 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17 °C | CAS Common Chemistry |
| Name | Ethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.10589999999999994 | RDKit |
| -0.1059 | RDKit | |
| Molar Refractivity | 22.089599999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 110.003765052 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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Quick conversion
MW = 110.13 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6O3S.
