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Molecule
4-Amino-5-Hydroxy-1,7-Naphthalenedisulfonic Acid
CAS: 130-23-4 · C10H9NO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130-23-4
- Molecular Formula
- C10H9NO7S2
- Molecular Mass
- 319.32 g/mol
Identifiers
CAS Registry Number
130-23-4
SMILES
Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChI Key
ZUQOBHTUMCEQBG-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO7S2/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
Names and Synonyms
- 4-Amino-5-Hydroxy-1,7-Naphthalenedisulfonic Acid Synonym
- 1,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy- Synonym
- 1-Naphthol-3,5-disulfonic acid, 8-amino- Synonym
- 4-Amino-5-hydroxy-1,7-naphthalenedisulfonic acid Synonym
- 4-Amino-5-naphthol-1,7-disulfonic acid Synonym
- 8-Amino-1-naphthol-3,5-disulfonic acid Synonym
- K acid Synonym
- 1-Amino-8-hydroxynaphthalene-4,6-disulfonic acid Synonym
- 8-Amino-1-hydroxy-3,5-naphthalenedisulfonic acid Synonym
- 1-Amino-8-naphthol-4,6-disulfonic acid Synonym
- NSC 7110 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.32 g/mol | CAS Common Chemistry |
| 319.31600000000003 g/mol | RDKit | |
| 319.316 g/mol | RDKit | |
| 319.302 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(O)C=2C(N)=CC=C(C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO7S2/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ZUQOBHTUMCEQBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-5-hydroxy-1,7-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 | 154.98999999999998 Ų | RDKit |
| 154.99 Ų | RDKit | |
| LogP | 0.6210000000000002 | RDKit |
| 0.621 | RDKit | |
| Molar Refractivity | 69.65440000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 318.982043628 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
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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 = 319.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO7S2.
