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Molecule
Sodium Glyoxal Bisulfite
CAS: 517-21-5 · C2H6Na2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 517-21-5
- Molecular Formula
- C2H6Na2O8S2
- Molecular Mass
- 268.18 g/mol
Identifiers
CAS Registry Number
517-21-5
SMILES
O=S(=O)(O)C(O)C(O)S(=O)(=O)O.[Na].[Na]
InChI Key
LXRWXMGQJWYHKY-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O8S2.2Na/c3-1(11(5,6)7)2(4)12(8,9)10;;/h1-4H,(H,5,6,7)(H,8,9,10);;
Names and Synonyms
- Sodium Glyoxal Bisulfite Common Name
- 1,2-Ethanedisulfonic acid, 1,2-dihydroxy-, sodium salt (1:2) Synonym
- 1,2-Ethanedisulfonic acid, 1,2-dihydroxy-, disodium salt Synonym
- Sodium glyoxal bisulfite Synonym
- Disodium 1,2-dihydroxy-1,2-ethanedisulfonate Synonym
- Glyoxal disodium bisulfite Synonym
- Glyoxal-sodium bisulfite adduct (1:2) Synonym
- NSC 18262 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.18 g/mol | CAS Common Chemistry |
| 268.176 g/mol | RDKit | |
| 270.178 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C(O)C(O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O8S2.2Na/c3-1(11(5,6)7)2(4)12(8,9)10;;/h1-4H,(H,5,6,7)(H,8,9,10);; | CAS Common Chemistry |
| InChI Key | InChIKey=LXRWXMGQJWYHKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium glyoxal bisulfite | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | -3.3627999999999996 | RDKit |
| -3.3628 | RDKit | |
| Molar Refractivity | 46.61880000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 267.929947712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 268.18 g/mol. Edit any field — others recompute live.
