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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
Names and Synonyms:
1,3-Benzenedisulfonic Acid, Disodium Salt
1,3-Benzenedisulfonic acid, sodium salt (1:2)
m-Benzenedisulfonic acid, disodium salt
1,3-Benzenedisulfonic acid, disodium salt
Disodium m-benzenedisulfonate
Disodium 1,3-benzenedisulfonate
Disodium benzene-1,3-disulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)c1cccc(S(=O)(=O)O)c1.[Na].[Na]
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);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.22 g/mol | CAS Common Chemistry |
| 284.222 g/mol | RDKit | |
| 283.940118472 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 57.57920000000001 | RDKit |
