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Zincon
CAS: 135-52-4 | C20H16N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-52-4
Molecular Formula:
C20H16N4O6S
Molecular Mass:
440.44 g/mol
Names and Synonyms:
Zincon
Benzoic acid, 2-[2-[[2-(2-hydroxy-5-sulfophenyl)diazenyl]phenylmethylene]hydrazinyl]-
Benzoic acid, o-[1-(2-hydroxy-5-sulfophenyl)-3-phenyl-5-formazano]-
Benzoic acid, 2-[1-(2-hydroxy-5-sulfophenyl)-3-phenyl-5-formazano]-
Benzoic acid, o-[[α-[(2-hydroxy-5-sulfophenyl)azo]benzylidene]hydrazino]-
Benzoic acid, 2-[[[(2-hydroxy-5-sulfophenyl)azo]phenylmethylene]hydrazino]-
2-[2-[[2-(2-Hydroxy-5-sulfophenyl)diazenyl]phenylmethylene]hydrazinyl]benzoic acid
Zincon
Zincone
2-(-2-((-(2-Hydroxy-5-sulfophenyl)diazenyl)(phenyl)methylene)hydrazinyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1NN=C(N=Nc1cc(S(=O)(=O)O)ccc1O)c1ccccc1
InChI:
InChI=1S/C20H16N4O6S/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 | 440.44 g/mol | CAS Common Chemistry |
| 440.4370000000001 g/mol | RDKit | |
| 440.0790552319999 g/mol | RDKit | |
| Canonical SMILES | 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/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=VSSGEDASAZNGHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Zincon | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 3.894700000000001 | RDKit |
| Molar Refractivity | 112.4404 | RDKit |
