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Molecule
1,3-Benzenedisulfonic Acid, Disodium Salt
CAS: 831-59-4 · C6H6Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 831-59-4
- Molecular Formula
- C6H6Na2O6S2
- Molecular Mass
- 284.22 g/mol
Identifiers
CAS Registry Number
831-59-4
SMILES
O=S(=O)(O)c1cccc(S(=O)(=O)O)c1.[Na].[Na]
InChI Key
UELXBYZMJUIVTH-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;
Names and Synonyms
- 1,3-Benzenedisulfonic Acid, Disodium Salt Synonym
- 1,3-Benzenedisulfonic acid, sodium salt (1:2) Synonym
- m-Benzenedisulfonic acid, disodium salt Synonym
- 1,3-Benzenedisulfonic acid, disodium salt Synonym
- Disodium m-benzenedisulfonate Synonym
- Disodium 1,3-benzenedisulfonate Synonym
- Disodium benzene-1,3-disulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.22 g/mol | CAS Common Chemistry |
| 284.222 g/mol | RDKit | |
| 286.224 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=CC(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);; | CAS Common Chemistry |
| InChI Key | InChIKey=UELXBYZMJUIVTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenedisulfonic acid, disodium salt | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | -0.5815999999999997 | RDKit |
| -0.5816 | RDKit | |
| Molar Refractivity | 57.57920000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 283.940118472 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 = 284.22 g/mol. Edit any field — others recompute live.
