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Nitroso R
CAS: 525-05-3 | C10H7NNa2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
525-05-3
Molecular Formula:
C10H7NNa2O8S2
Molecular Mass:
379.28 g/mol
Names and Synonyms:
Nitroso R
2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-nitroso-, sodium salt (1:2)
2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-nitroso-, disodium salt
Nitroso-R salt
1-Nitroso-3,6-disulfo-2-naphthol disodium salt
Disodium 1-nitroso-3,6-disulfo-2-naphthol
Disodium 1-nitroso-2-naphthol-3,6-disulfate
Disodium 1-nitroso-2-naphthol-3,6-disulfonate
Disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonate
Nitroso R
Nitroso red salt
1-Nitroso-2-naphthol-3,6-disulfonic acid disodium salt
Identifiers:
SMILES:
O=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12.[Na].[Na]
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);;
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 | 379.28 g/mol | CAS Common Chemistry |
| 379.27900000000005 g/mol | RDKit | |
| 378.940846744 g/mol | RDKit | |
| 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 |
| LogP | 0.6751000000000003 | RDKit |
| Molar Refractivity | 82.20500000000003 | RDKit |
