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Molecule
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
Identifiers
CAS Registry Number
33513-44-9
SMILES
O=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.[Na].[Na]
InChI Key
XPUJIQVUTGZFGK-UHFFFAOYSA-N
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);;
Names and Synonyms
- Disodium 4-Formyl-1,3-Benzenedisulfonate Synonym
- 1,3-Benzenedisulfonic acid, 4-formyl-, sodium salt (1:2) Synonym
- 1,3-Benzenedisulfonic acid, 4-formyl-, disodium salt Synonym
- m-Benzenedisulfonic acid, 4-formyl-, disodium salt Synonym
- Disodium 2,4-disulfobenzaldehyde Synonym
- Sodium 4-formylbenzene-1,3-disulfonate Synonym
- Disodium 4-formyl-1,3-benzenedisulfonate Synonym
- Disodium benzaldehyde-2,4-disulfonate Synonym
- Benzaldehyde-2,4-disulfonic acid disodium salt Synonym
- 4-Formylbenzene-1,3-disulfonic acid disodium salt Synonym
- Disodium 4-formylbenzene-1,3-disulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.23 g/mol | CAS Common Chemistry |
| 312.23199999999997 g/mol | RDKit | |
| 312.232 g/mol | RDKit | |
| 314.234 g/mol | chempirical lib | |
| 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 |
| 125.81 Ų | RDKit | |
| LogP | -0.7690999999999999 | RDKit |
| -0.7691 | RDKit | |
| Molar Refractivity | 62.9667 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 311.935033092 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 |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
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.
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MW = 312.23 g/mol. Edit any field — others recompute live.
