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Sodium 2-Formylbenzenesulfonate
CAS: 1008-72-6 | C7H6NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1008-72-6
Molecular Formula:
C7H6NaO4S
Molecular Mass:
209.18 g/mol
Names and Synonyms:
Sodium 2-Formylbenzenesulfonate
Benzenesulfonic acid, 2-formyl-, sodium salt (1:1)
Benzenesulfonic acid, o-formyl-, sodium salt
Benzenesulfonic acid, 2-formyl-, sodium salt
Benzaldehyde-o-sulfonic acid sodium salt
o-Formylbenzenesulfonic acid sodium salt
2-Sulfobenzaldehyde, sodium salt
Sodium 2-formylbenzenesulfonate
Sodium o-formylbenzenesulfonate
Sodium o-benzaldehyde sulfonate
Sodium benzaldehyde-2-sulfonate
Benzaldehyde-2-sulfonic acid sodium salt
2-Formylbenzenesulfonic acid sodium salt
Sodium 2-sulfobenzaldehyde
Identifiers:
SMILES:
O=Cc1ccccc1S(=O)(=O)O.[Na]
InChI:
InChI=1S/C7H6O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-5H,(H,9,10,11);
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 | 209.18 g/mol | CAS Common Chemistry |
| 209.17799999999997 g/mol | RDKit | |
| 208.988448952 g/mol | RDKit | |
| Canonical SMILES | [Na].O=CC=1C=CC=CC1S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-5H,(H,9,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=IQXNHMVROFUCTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2-formylbenzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 0.36500000000000005 | RDKit |
| Molar Refractivity | 47.39810000000001 | RDKit |
