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Molecule
5,6-Diamino-1,3-Naphthalenedisulfonic Acid
CAS: 73692-57-6 · C10H10N2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73692-57-6
- Molecular Formula
- C10H10N2O6S2
- Molecular Mass
- 318.33 g/mol
Identifiers
CAS Registry Number
73692-57-6
SMILES
Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1N
InChI Key
KHEHRJJAWUJGDW-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O6S2/c11-8-2-1-6-7(10(8)12)3-5(19(13,14)15)4-9(6)20(16,17)18/h1-4H,11-12H2,(H,13,14,15)(H,16,17,18)
Names and Synonyms
- 5,6-Diamino-1,3-Naphthalenedisulfonic Acid Synonym
- 1,3-Naphthalenedisulfonic acid, 5,6-diamino- Synonym
- 5,6-Diamino-1,3-naphthalenedisulfonic acid Synonym
- 1,2-Diamino-5,7-naphthalenedisulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.33 g/mol | CAS Common Chemistry |
| 318.33200000000005 g/mol | RDKit | |
| 318.332 g/mol | RDKit | |
| 318.318 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=C2C(N)=C(N)C=CC2=C(C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O6S2/c11-8-2-1-6-7(10(8)12)3-5(19(13,14)15)4-9(6)20(16,17)18/h1-4H,11-12H2,(H,13,14,15)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KHEHRJJAWUJGDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,6-Diamino-1,3-naphthalenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.78 Ų | RDKit |
| LogP | 0.49760000000000026 | RDKit |
| 0.4976 | RDKit | |
| Molar Refractivity | 72.40200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 317.99802804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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 = 318.33 g/mol. Edit any field — others recompute live.
