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5-Quinolinesulfonic Acid, 8-Ethoxy-, Sodium Salt (1:1)
CAS: 7246-07-3 | C11H11NNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7246-07-3
Molecular Formula:
C11H11NNaO4S
Molecular Mass:
276.27 g/mol
Names and Synonyms:
5-Quinolinesulfonic Acid, 8-Ethoxy-, Sodium Salt (1:1)
5-Quinolinesulfonic acid, 8-ethoxy-, sodium salt (1:1)
5-Quinolinesulfonic acid, 8-ethoxy-, sodium salt
Corodenin
8-Ethoxy-5-quinolinesulfonic acid sodium salt
Sodium actinoquinol
Sodium etoquinol
Sodium tequinol
Uviban
Actinoquinol sodium
Sodium 8-ethoxyquinoline-5-sulfonate
Actinoquinol sodium salt
Etoquinol sodium
Identifiers:
SMILES:
CCOc1ccc(S(=O)(=O)O)c2cccnc12.[Na]
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);
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 | 276.27 g/mol | CAS Common Chemistry |
| 276.269 g/mol | RDKit | |
| 276.03064811200005 g/mol | RDKit | |
| 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 |
| LogP | 1.4993999999999998 | RDKit |
| Molar Refractivity | 68.48060000000002 | RDKit |
