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4-Amino-5-Hydroxy-1,7-Naphthalenedisulfonic Acid
CAS: 130-23-4 | C10H9NO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130-23-4
Molecular Formula:
C10H9NO7S2
Molecular Mass:
319.32 g/mol
Names and Synonyms:
4-Amino-5-Hydroxy-1,7-Naphthalenedisulfonic Acid
1,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-
1-Naphthol-3,5-disulfonic acid, 8-amino-
4-Amino-5-hydroxy-1,7-naphthalenedisulfonic acid
4-Amino-5-naphthol-1,7-disulfonic acid
8-Amino-1-naphthol-3,5-disulfonic acid
K acid
1-Amino-8-hydroxynaphthalene-4,6-disulfonic acid
8-Amino-1-hydroxy-3,5-naphthalenedisulfonic acid
1-Amino-8-naphthol-4,6-disulfonic acid
NSC 7110
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.32 g/mol | CAS Common Chemistry |
| 319.31600000000003 g/mol | RDKit | |
| 318.982043628 g/mol | RDKit | |
| 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 |
| LogP | 0.6210000000000002 | RDKit |
| Molar Refractivity | 69.65440000000001 | RDKit |
