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Molecule
Sodium 2-Formylbenzenesulfonate
CAS: 1008-72-6 · C7H6NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1008-72-6
- Molecular Formula
- C7H6NaO4S
- Molecular Mass
- 209.18 g/mol
Identifiers
CAS Registry Number
1008-72-6
SMILES
O=Cc1ccccc1S(=O)(=O)O.[Na]
InChI Key
IQXNHMVROFUCTR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4S.Na/c8-5-6-3-1-2-4-7(6)12(9,10)11;/h1-5H,(H,9,10,11);
Names and Synonyms
- Sodium 2-Formylbenzenesulfonate Synonym
- Benzenesulfonic acid, 2-formyl-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, o-formyl-, sodium salt Synonym
- Benzenesulfonic acid, 2-formyl-, sodium salt Synonym
- Benzaldehyde-o-sulfonic acid sodium salt Synonym
- o-Formylbenzenesulfonic acid sodium salt Synonym
- 2-Sulfobenzaldehyde, sodium salt Synonym
- Sodium 2-formylbenzenesulfonate Synonym
- Sodium o-formylbenzenesulfonate Synonym
- Sodium o-benzaldehyde sulfonate Synonym
- Sodium benzaldehyde-2-sulfonate Synonym
- Benzaldehyde-2-sulfonic acid sodium salt Synonym
- 2-Formylbenzenesulfonic acid sodium salt Synonym
- Sodium 2-sulfobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.18 g/mol | CAS Common Chemistry |
| 209.17799999999997 g/mol | RDKit | |
| 209.178 g/mol | RDKit | |
| 210.179 g/mol | chempirical lib | |
| 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 |
| 0.365 | RDKit | |
| Molar Refractivity | 47.39810000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.988448952 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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20
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| 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 = 209.18 g/mol. Edit any field — others recompute live.
