Back to Search
5-Amino-1-Hydroxy-3-Naphthalenesulfonic Acid
CAS: 489-78-1 | C10H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
489-78-1
Molecular Formula:
C10H9NO4S
Molecular Mass:
239.25 g/mol
Names and Synonyms:
5-Amino-1-Hydroxy-3-Naphthalenesulfonic Acid
2-Naphthalenesulfonic acid, 8-amino-4-hydroxy-
1-Naphthol-3-sulfonic acid, 5-amino-
8-Amino-4-hydroxy-2-naphthalenesulfonic acid
1-Amino-5-hydroxy-7-sulfonaphthalene
M acid
NSC 2602
M acid (sulfonic acid)
5-Amino-1-hydroxy-3-naphthalenesulfonic acid
Identifiers:
SMILES:
Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChI:
InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
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 | 239.25 g/mol | CAS Common Chemistry |
| 239.25199999999998 g/mol | RDKit | |
| 239.025228768 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(O)C=2C=CC=C(N)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GGZZISOUXJHYOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-1-hydroxy-3-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 1.3743 | RDKit |
| Molar Refractivity | 59.83980000000001 | RDKit |
