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Molecule
Nitroso R
CAS: 525-05-3 · C10H7NNa2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 525-05-3
- Molecular Formula
- C10H7NNa2O8S2
- Molecular Mass
- 379.28 g/mol
Identifiers
CAS Registry Number
525-05-3
SMILES
O=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[Na].[Na]
InChI Key
QIDYDPDOWQSGPD-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO8S2.2Na/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;;/h1-4,12H,(H,14,15,16)(H,17,18,19);;
Names and Synonyms
- Nitroso R Synonym
- 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-nitroso-, sodium salt (1:2) Synonym
- 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-nitroso-, disodium salt Synonym
- Nitroso-R salt Synonym
- 1-Nitroso-3,6-disulfo-2-naphthol disodium salt Synonym
- Disodium 1-nitroso-3,6-disulfo-2-naphthol Synonym
- Disodium 1-nitroso-2-naphthol-3,6-disulfate Synonym
- Disodium 1-nitroso-2-naphthol-3,6-disulfonate Synonym
- Disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonate Synonym
- Nitroso R Synonym
- Nitroso red salt Synonym
- 1-Nitroso-2-naphthol-3,6-disulfonic acid disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.28 g/mol | CAS Common Chemistry |
| 379.27900000000005 g/mol | RDKit | |
| 379.279 g/mol | RDKit | |
| 381.281 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=NC1=C(O)C(=CC2=CC(=CC=C21)S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO8S2.2Na/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13;;/h1-4,12H,(H,14,15,16)(H,17,18,19);; | CAS Common Chemistry |
| InChI Key | InChIKey=QIDYDPDOWQSGPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nitroso R | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.39999999999998 Ų | RDKit |
| 158.4 Ų | RDKit | |
| LogP | 0.6751000000000003 | RDKit |
| 0.6751 | RDKit | |
| Molar Refractivity | 82.20500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 378.940846744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 379.28 g/mol. Edit any field — others recompute live.
