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Molecule
Flavianic Acid
CAS: 483-84-1 · C10H6N2O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 483-84-1
- Molecular Formula
- C10H6N2O8S
- Molecular Mass
- 314.23 g/mol
Identifiers
CAS Registry Number
483-84-1
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
InChI Key
FCQJEPASRCXVCB-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)
Names and Synonyms
- Flavianic Acid Synonym
- 2-Naphthalenesulfonic acid, 8-hydroxy-5,7-dinitro- Synonym
- Flavianic acid Synonym
- 8-Hydroxy-5,7-dinitro-2-naphthalenesulfonic acid Synonym
- 2,4-Dinitro-1-naphthol-7-sulfonic acid Synonym
- DNNS Synonym
- NSC 243753 Synonym
- NSC 244041 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.23 g/mol | CAS Common Chemistry |
| 314.23100000000005 g/mol | RDKit | |
| 314.231 g/mol | RDKit | |
| 314.224 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=C(C2=CC=C(C=C2C1O)S(=O)(=O)O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=FCQJEPASRCXVCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Flavianic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.87999999999997 Ų | RDKit |
| 160.88 Ų | RDKit | |
| LogP | 1.6084999999999998 | RDKit |
| 1.6085 | RDKit | |
| Molar Refractivity | 68.73620000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 313.984486152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 314.23 g/mol. Edit any field — others recompute live.
