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2-Amino-1-Naphthol-4-Sulfonic Acid
CAS: 567-13-5 | C10H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
567-13-5
Molecular Formula:
C10H9NO4S
Molecular Mass:
239.25 g/mol
Names and Synonyms:
2-Amino-1-Naphthol-4-Sulfonic Acid
1-Naphthalenesulfonic acid, 3-amino-4-hydroxy-
3-Amino-4-hydroxy-1-naphthalenesulfonic acid
2-Amino-1-naphthol-4-sulfonic acid
2-Amino-1-hydroxy-4-naphthalenesulfonic ad
3-Amino-4-hydroxy-1-naphthalenesulphonic acid
3-Amino-4-hydroxynaphthalene-1-sulphonic acid
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)c2ccccc2c1O
InChI:
InChI=1S/C10H9NO4S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/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 |
| 239.252 g/mol | RDKit | |
| 239.025228768 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=C(O)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO4S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5,12H,11H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YFGOOWJUPKTAPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-1-naphthol-4-sulfonic 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 | 1.3742999999999999 | RDKit |
| Molar Refractivity | 59.83980000000001 | RDKit |
