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Molecule
2-Nitroso-1-Naphthol-4-Sulfonic Acid
CAS: 3682-32-4 · C10H7NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3682-32-4
- Molecular Formula
- C10H7NO5S
- Molecular Mass
- 253.23 g/mol
Identifiers
CAS Registry Number
3682-32-4
SMILES
O=Nc1cc(S(=O)(=O)O)c2ccccc2c1O
InChI Key
GASPSNIEUBWWJU-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Nitroso-1-Naphthol-4-Sulfonic Acid Systematic Name
- 1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- Synonym
- 1-Naphthol-4-sulfonic acid, 2-nitroso- Synonym
- 4-Hydroxy-3-nitroso-1-naphthalenesulfonic acid Synonym
- 2-Nitroso-1-naphthol-4-sulfonic acid Synonym
- 1-Hydroxy-2-nitrosonaphthalene-4-sulfonic acid Synonym
- 3-Nitroso-NW acid Synonym
- Nitroso-NW Acid Synonym
- NSC 148310 Synonym
- NSC 677526 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.23 g/mol | CAS Common Chemistry |
| 253.235 g/mol | RDKit | |
| 253.228 g/mol | chempirical lib | |
| 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 |
| 2.19 | RDKit | |
| Molar Refractivity | 60.88240000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.004493324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 253.23 g/mol. Edit any field — others recompute live.
