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Molecule
Sulfaquinoxaline Sodium
CAS: 967-80-6 · C14H12N4NaO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 967-80-6
- Molecular Formula
- C14H12N4NaO2S
- Molecular Mass
- 323.33 g/mol
Identifiers
CAS Registry Number
967-80-6
SMILES
Nc1ccc(S(=O)(=O)N=c2cnc3ccccc3[nH]2)cc1.[Na]
InChI Key
UBDSWJJGFQSVLE-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N4O2S.Na/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14;/h1-9H,15H2,(H,17,18);
Names and Synonyms
- Sulfaquinoxaline Sodium Common Name
- Benzenesulfonamide, 4-amino-N-2-quinoxalinyl-, sodium salt (1:1) Synonym
- Sulfanilamide, N1-2-quinoxalinyl-, monosodium salt Synonym
- Benzenesulfonamide, 4-amino-N-2-quinoxalinyl-, monosodium salt Synonym
- Sodium, (N1-2-quinoxalinylsulfanilamido)- Synonym
- Embazin Synonym
- Sodium sulfaquinoxaline Synonym
- Sodium 2-sulfanilamidoquinoxaline Synonym
- Sulfaquinoxaline sodium salt Synonym
- Sulfaquinoxaline sodium Synonym
- Noxal (antimicrobial) Synonym
- Noxal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.33 g/mol | CAS Common Chemistry |
| 323.333 g/mol | RDKit | |
| 324.334 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(NC1=NC2=CC=CC=C2N=C1)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N4O2S.Na/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14;/h1-9H,15H2,(H,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=UBDSWJJGFQSVLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfaquinoxaline sodium | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.20000000000002 Ų | RDKit |
| 101.2 Ų | RDKit | |
| LogP | 1.0538999999999998 | RDKit |
| 1.0539 | RDKit | |
| Molar Refractivity | 85.45090000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 323.05786590400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 323.33 g/mol. Edit any field — others recompute live.
