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Zincon Sodium Salt
CAS: 62625-22-3 | C20H16N4NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62625-22-3
Molecular Formula:
C20H16N4NaO6S
Molecular Mass:
463.43 g/mol
Names and Synonyms:
Zincon Sodium Salt
Benzoic acid, 2-[2-[[2-(2-hydroxy-5-sulfophenyl)diazenyl]phenylmethylene]hydrazinyl]-, sodium salt (1:1)
Benzoic acid, 2-[1-(2-hydroxy-5-sulfophenyl)-3-phenyl-5-formazano]-, monosodium salt
Benzoic acid, 2-[[[(2-hydroxy-5-sulfophenyl)azo]phenylmethylene]hydrazino]-, monosodium salt
Zincon sodium salt
Zincon monosodium salt
Identifiers:
SMILES:
O=C(O)c1ccccc1NN=C(N=Nc1cc(S(=O)(=O)O)ccc1O)c1ccccc1.[Na]
InChI:
InChI=1S/C20H16N4O6S.Na/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27;/h1-12,21,25H,(H,26,27)(H,28,29,30);
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 | 463.43 g/mol | CAS Common Chemistry |
| 463.42700000000013 g/mol | RDKit | |
| 463.06882451199994 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C=1C=CC=CC1NN=C(N=NC2=CC(=CC=C2O)S(=O)(=O)O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16N4O6S.Na/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27;/h1-12,21,25H,(H,26,27)(H,28,29,30); | CAS Common Chemistry |
| InChI Key | InChIKey=CGXPURSFQICISI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Zincon sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 161.00999999999996 Ų | RDKit |
| LogP | 3.5139000000000014 | RDKit |
| Molar Refractivity | 118.1944 | RDKit |
