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Zinc Phenolsulfonate
CAS: 127-82-2 | C6H6O4SZn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-82-2
Molecular Formula:
C6H6O4SZn
Molecular Mass:
239.57 g/mol
Names and Synonyms:
Zinc Phenolsulfonate
Benzenesulfonic acid, 4-hydroxy-, zinc salt (2:1)
Benzenesulfonic acid, p-hydroxy-, zinc salt (2:1)
p-Hydroxybenzenesulfonic acid zinc salt
Zinc phenolsulfonate
Zinc p-phenolsulfonate
Phenozin
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(O)cc1.[Zn]
InChI:
InChI=1S/C6H6O4S.Zn/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);
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 | 239.57 g/mol | CAS Common Chemistry |
| 239.567 g/mol | RDKit | |
| 237.927821872 g/mol | RDKit | |
| Canonical SMILES | [Zn].O=S(=O)(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4S.Zn/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=OVKSISLQQUYEAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Zinc phenolsulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | 0.6364000000000001 | RDKit |
| Molar Refractivity | 37.92140000000002 | RDKit |
