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5-Amino-2-Naphthalenesulfonic Acid
CAS: 119-79-9 | C10H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-79-9
Molecular Formula:
C10H9NO3S
Molecular Mass:
223.25 g/mol
Names and Synonyms:
5-Amino-2-Naphthalenesulfonic Acid
2-Naphthalenesulfonic acid, 5-amino-
5-Amino-2-naphthalenesulfonic acid
Cleve's β-acid
1,6-Cleve's acid
1-Naphthylamine-6-sulfonic acid
5-Naphthylamine-2-sulfonic acid
1-Amino-6-sulfonaphthalene
1-Amino-6-naphthalenesulfonic acid
6-Sulfo-1-naphthylamine
Cleve's acid
NSC 31506
NSC 4984
Identifiers:
SMILES:
Nc1cccc2cc(S(=O)(=O)O)ccc12
InChI:
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
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 | 223.25 g/mol | CAS Common Chemistry |
| 223.253 g/mol | RDKit | |
| 223.030314148 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=2C(N)=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UWPJYQYRSWYIGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.6687 | RDKit |
| Molar Refractivity | 58.17500000000002 | RDKit |
