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2-Nitroso-1-Naphthol-4-Sulfonic Acid
CAS: 3682-32-4 | C10H7NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3682-32-4
Molecular Formula:
C10H7NO5S
Molecular Mass:
253.23 g/mol
Names and Synonyms:
2-Nitroso-1-Naphthol-4-Sulfonic Acid
1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-
1-Naphthol-4-sulfonic acid, 2-nitroso-
4-Hydroxy-3-nitroso-1-naphthalenesulfonic acid
2-Nitroso-1-naphthol-4-sulfonic acid
1-Hydroxy-2-nitrosonaphthalene-4-sulfonic acid
3-Nitroso-NW acid
Nitroso-NW Acid
NSC 148310
NSC 677526
Identifiers:
SMILES:
O=Nc1cc(S(=O)(=O)O)c2ccccc2c1O
InChI:
InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)
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 | 253.23 g/mol | CAS Common Chemistry |
| 253.235 g/mol | RDKit | |
| 253.004493324 g/mol | RDKit | |
| Canonical SMILES | O=NC=1C=C(C=2C=CC=CC2C1O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GASPSNIEUBWWJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Nitroso-1-naphthol-4-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.03 Ų | RDKit |
| LogP | 2.190000000000001 | RDKit |
| Molar Refractivity | 60.88240000000002 | RDKit |
