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Molecule
Benzenesulfinic Acid, 4-Methyl-, Zinc Salt (2:1)
CAS: 24345-02-6 · C7H8O2SZn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24345-02-6
- Molecular Formula
- C7H8O2SZn
- Molecular Mass
- 221.60 g/mol
Identifiers
CAS Registry Number
24345-02-6
SMILES
Cc1ccc(S(=O)O)cc1.[Zn]
InChI Key
PNAUHXYNIJBRMI-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S.Zn/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);
Names and Synonyms
- Benzenesulfinic Acid, 4-Methyl-, Zinc Salt (2:1) Synonym
- Benzenesulfinic acid, 4-methyl-, zinc salt (2:1) Synonym
- p-Toluenesulfinic acid, zinc salt Synonym
- Benzenesulfinic acid, 4-methyl-, zinc salt Synonym
- Zinc p-toluenesulfinate Synonym
- Unicell TM Synonym
- Cellpaste P Synonym
- Zinc 4-methylbenzenesulfinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.60 g/mol | CAS Common Chemistry |
| 221.596 g/mol | RDKit | |
| 223.595 g/mol | chempirical lib | |
| Canonical SMILES | [Zn].O=S(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S.Zn/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=PNAUHXYNIJBRMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzenesulfinic acid, 4-methyl-, zinc salt (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.57312 | RDKit |
| 1.5731 | RDKit | |
| Molar Refractivity | 40.216200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 219.953642696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 221.60 g/mol. Edit any field — others recompute live.
