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Molecule
Disodium 1,2-Ethanedisulfonate
CAS: 5325-43-9 · C2H6Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5325-43-9
- Molecular Formula
- C2H6Na2O6S2
- Molecular Mass
- 236.18 g/mol
Identifiers
CAS Registry Number
5325-43-9
SMILES
O=S(=O)(O)CCS(=O)(=O)O.[Na].[Na]
InChI Key
ILOQMYUFDKXIRS-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O6S2.2Na/c3-9(4,5)1-2-10(6,7)8;;/h1-2H2,(H,3,4,5)(H,6,7,8);;
Names and Synonyms
- Disodium 1,2-Ethanedisulfonate Synonym
- 1,2-Ethanedisulfonic acid, sodium salt (1:2) Synonym
- 1,2-Ethanedisulfonic acid, disodium salt Synonym
- Disodium 1,2-ethanedisulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.18 g/mol | CAS Common Chemistry |
| 236.178 g/mol | RDKit | |
| 238.18 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O6S2.2Na/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=ILOQMYUFDKXIRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium 1,2-ethanedisulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | -1.9995999999999983 | RDKit |
| -1.9996 | RDKit | |
| Molar Refractivity | 44.339200000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 235.940118472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 236.18 g/mol. Edit any field — others recompute live.
