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Molecule
1,3-Naphthalenedisulfonic Acid, 4-Amino-5-Hydroxy-, Sodium Salt (1:1)
CAS: 52789-62-5 · C10H9NNaO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52789-62-5
- Molecular Formula
- C10H9NNaO7S2
- Molecular Mass
- 342.31 g/mol
Identifiers
CAS Registry Number
52789-62-5
SMILES
Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.[Na]
InChI Key
HSHVRMUYOUKKOM-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO7S2.Na/c11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);
Names and Synonyms
- 1,3-Naphthalenedisulfonic Acid, 4-Amino-5-Hydroxy-, Sodium Salt (1:1) Synonym
- 1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, sodium salt (1:1) Synonym
- 1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, monosodium salt Synonym
- 8-Amino-1-naphthol-5,7-disulfonic acid monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.31 g/mol | CAS Common Chemistry |
| 342.30600000000004 g/mol | RDKit | |
| 342.306 g/mol | RDKit | |
| 343.3 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(=C2C=CC=C(O)C2=C1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO7S2.Na/c11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=HSHVRMUYOUKKOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 154.98999999999998 Ų | RDKit |
| 154.99 Ų | RDKit | |
| LogP | 0.24020000000000014 | RDKit |
| 0.2402 | RDKit | |
| Molar Refractivity | 75.40840000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 341.971812908 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
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140
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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.
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MW = 342.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NNaO7S2.
