Back to Search
1-Amino-2-Naphthol-4-Sulfonic Acid
CAS: 116-63-2 | C10H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-63-2
Molecular Formula:
C10H9NO4S
Molecular Mass:
239.25 g/mol
Names and Synonyms:
1-Amino-2-Naphthol-4-Sulfonic Acid
1-Naphthalenesulfonic acid, 4-amino-3-hydroxy-
2-Naphthol-4-sulfonic acid, 1-amino-
4-Amino-3-hydroxy-1-naphthalenesulfonic acid
4-Amino-3-naphthol-1-sulfonic acid
1-Amino-2-hydroxy-4-sulfonaphthalene
1-Amino-2-hydroxy-4-naphthalenesulfonic acid
1-Amino-2-naphthol-4-sulfonic acid
1-Amino-4-sulfo-2-naphthol
2-Hydroxy-4-sulfo-1-naphthylamine
1,2,4-Acid
1-Amino-2-naphthol-4-sulfonate
3-Hydroxy-4-amino-1-naphthalenesulfonic acid
NSC 25061
NSC 4986
Identifiers:
SMILES:
Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChI:
InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)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 |
| 239.252 g/mol | RDKit | |
| 239.025228768 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(O)=C(N)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RXCMFQDTWCCLBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Amino-2-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 | 1.3743 | RDKit |
| Molar Refractivity | 59.83980000000001 | RDKit |
