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Disodium 4-Formyl-1,3-Benzenedisulfonate
CAS: 33513-44-9 | C7H6Na2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33513-44-9
Molecular Formula:
C7H6Na2O7S2
Molecular Mass:
312.23 g/mol
Names and Synonyms:
Disodium 4-Formyl-1,3-Benzenedisulfonate
1,3-Benzenedisulfonic acid, 4-formyl-, sodium salt (1:2)
1,3-Benzenedisulfonic acid, 4-formyl-, disodium salt
m-Benzenedisulfonic acid, 4-formyl-, disodium salt
Disodium 2,4-disulfobenzaldehyde
Sodium 4-formylbenzene-1,3-disulfonate
Disodium 4-formyl-1,3-benzenedisulfonate
Disodium benzaldehyde-2,4-disulfonate
Benzaldehyde-2,4-disulfonic acid disodium salt
4-Formylbenzene-1,3-disulfonic acid disodium salt
Disodium 4-formylbenzene-1,3-disulfonate
Identifiers:
SMILES:
O=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.[Na].[Na]
InChI:
InChI=1S/C7H6O7S2.2Na/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;;/h1-4H,(H,9,10,11)(H,12,13,14);;
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 | 312.23 g/mol | CAS Common Chemistry |
| 312.23199999999997 g/mol | RDKit | |
| 311.935033092 g/mol | RDKit | |
| Canonical SMILES | [Na].O=CC1=CC=C(C=C1S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O7S2.2Na/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;;/h1-4H,(H,9,10,11)(H,12,13,14);; | CAS Common Chemistry |
| InChI Key | InChIKey=XPUJIQVUTGZFGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium 4-formyl-1,3-benzenedisulfonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.80999999999999 Ų | RDKit |
| LogP | -0.7690999999999999 | RDKit |
| Molar Refractivity | 62.9667 | RDKit |
