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Molecule
5-Quinolinesulfonic Acid, 8-Ethoxy-, Sodium Salt (1:1)
CAS: 7246-07-3 · C11H11NNaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7246-07-3
- Molecular Formula
- C11H11NNaO4S
- Molecular Mass
- 276.27 g/mol
Identifiers
CAS Registry Number
7246-07-3
SMILES
CCOc1ccc(S(=O)(=O)O)c2cccnc12.[Na]
InChI Key
RCVZWTQZOWXWQX-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO4S.Na/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9;/h3-7H,2H2,1H3,(H,13,14,15);
Names and Synonyms
- 5-Quinolinesulfonic Acid, 8-Ethoxy-, Sodium Salt (1:1) Synonym
- 5-Quinolinesulfonic acid, 8-ethoxy-, sodium salt (1:1) Synonym
- 5-Quinolinesulfonic acid, 8-ethoxy-, sodium salt Synonym
- Corodenin Synonym
- 8-Ethoxy-5-quinolinesulfonic acid sodium salt Synonym
- Sodium actinoquinol Synonym
- Sodium etoquinol Synonym
- Sodium tequinol Synonym
- Uviban Synonym
- Actinoquinol sodium Synonym
- Sodium 8-ethoxyquinoline-5-sulfonate Synonym
- Actinoquinol sodium salt Synonym
- Etoquinol sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.27 g/mol | CAS Common Chemistry |
| 276.269 g/mol | RDKit | |
| 277.27 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC(OCC)=C2N=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4S.Na/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9;/h3-7H,2H2,1H3,(H,13,14,15); | CAS Common Chemistry |
| InChI Key | InChIKey=RCVZWTQZOWXWQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Quinolinesulfonic acid, 8-ethoxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.49000000000001 Ų | RDKit |
| 76.49 Ų | RDKit | |
| LogP | 1.4993999999999998 | RDKit |
| 1.4994 | RDKit | |
| 1.52 | chempirical lib | |
| Molar Refractivity | 68.48060000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 276.03064811200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 276.27 g/mol. Edit any field — others recompute live.
