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Molecule
1-(P-Toluenesulfonyl)Imidazole
CAS: 2232-08-8 · C10H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2232-08-8
- Molecular Formula
- C10H10N2O2S
- Molecular Mass
- 222.27 g/mol
Identifiers
CAS Registry Number
2232-08-8
SMILES
Cc1ccc(S(=O)(=O)n2ccnc2)cc1
InChI Key
YJYMYJRAQYREBT-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O2S/c1-9-2-4-10(5-3-9)15(13,14)12-7-6-11-8-12/h2-8H,1H3
Names and Synonyms
- 1-(P-Toluenesulfonyl)Imidazole Systematic Name
- 1H-Imidazole, 1-[(4-methylphenyl)sulfonyl]- Synonym
- Imidazole, 1-(p-tolylsulfonyl)- Synonym
- 1-[(4-Methylphenyl)sulfonyl]-1H-imidazole Synonym
- N-(p-Toluenesulfonyl)imidazole Synonym
- 1-(p-Toluenesulfonyl)imidazole Synonym
- 1-(p-Tolylsulfonyl)imidazole Synonym
- 1-Tosylimidazole Synonym
- N-Tosylimidazole Synonym
- NSC 109348 Synonym
- NSC 669590 Synonym
- p-Toluenesulfonic acid imidazolide Synonym
- 1-(4-Methylphenylsulfonyl)imidazole Synonym
- 1-(4-Methylphenylsulfonyl)-1H-imidazole Synonym
- 1-Tosyl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.27 g/mol | CAS Common Chemistry |
| 222.26900000000003 g/mol | RDKit | |
| 222.269 g/mol | RDKit | |
| 223.27 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2S/c1-9-2-4-10(5-3-9)15(13,14)12-7-6-11-8-12/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJYMYJRAQYREBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 1-(p-Toluenesulfonyl)imidazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.96 Ų | RDKit |
| LogP | 1.42852 | RDKit |
| 1.4285 | RDKit | |
| 1.41 | chempirical lib | |
| Molar Refractivity | 55.989800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 222.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 222.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O2S.
