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Molecule
Ethanedisulfonic Acid
CAS: 110-04-3 · C2H6O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-04-3
- Molecular Formula
- C2H6O6S2
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
110-04-3
SMILES
O=S(=O)(O)CCS(=O)(=O)O
InChI Key
AFAXGSQYZLGZPG-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)
Names and Synonyms
- Ethanedisulfonic Acid Synonym
- 1,2-Ethanedisulfonic acid Synonym
- Allergosil Synonym
- Ethane-α,β-disulfonic acid Synonym
- Ethylenedisulfonic acid Synonym
- 1,2-Ethylenedisulfonic acid Synonym
- Ethanedisulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 173 °C | CAS Common Chemistry |
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999998 g/mol | RDKit | |
| 190.198 g/mol | RDKit | |
| 190.184 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethanedisulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=AFAXGSQYZLGZPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Ethanedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | -1.2379999999999995 | RDKit |
| -1.238 | RDKit | |
| Molar Refractivity | 32.831199999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 189.96057991200001 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 = 190.20 g/mol. Edit any field — others recompute live.
