Back to Search
Molecule
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
Identifiers
CAS Registry Number
127-82-2
SMILES
O=S(=O)(O)c1ccc(O)cc1.[Zn]
InChI Key
OVKSISLQQUYEAI-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4S.Zn/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);
Names and Synonyms
- Zinc Phenolsulfonate Synonym
- Benzenesulfonic acid, 4-hydroxy-, zinc salt (2:1) Synonym
- Benzenesulfonic acid, p-hydroxy-, zinc salt (2:1) Synonym
- p-Hydroxybenzenesulfonic acid zinc salt Synonym
- Zinc phenolsulfonate Synonym
- Zinc p-phenolsulfonate Synonym
- Phenozin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.57 g/mol | CAS Common Chemistry |
| 239.567 g/mol | RDKit | |
| 241.566 g/mol | chempirical lib | |
| 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 |
| 74.6 Ų | RDKit | |
| LogP | 0.6364000000000001 | RDKit |
| 0.6364 | RDKit | |
| Molar Refractivity | 37.92140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 237.927821872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 239.57 g/mol. Edit any field — others recompute live.
