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Molecule
1-[(2,4,6-Trimethylphenyl)Sulfonyl]-1H-Imidazole
CAS: 50257-39-1 · C12H14N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50257-39-1
- Molecular Formula
- C12H14N2O2S
- Molecular Mass
- 250.32 g/mol
Identifiers
CAS Registry Number
50257-39-1
SMILES
Cc1cc(C)c(S(=O)(=O)n2ccnc2)c(C)c1
InChI Key
XFHVQSPNDDOABS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3
Names and Synonyms
- 1-[(2,4,6-Trimethylphenyl)Sulfonyl]-1H-Imidazole Synonym
- 1H-Imidazole, 1-[(2,4,6-trimethylphenyl)sulfonyl]- Synonym
- 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-imidazole Synonym
- NSC 240873 Synonym
- 1-(2,4,6-Trimethylphenyl)sulfonylimidazole Synonym
- 1-(Mesitylsulfonyl)-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.32 g/mol | CAS Common Chemistry |
| 250.323 g/mol | RDKit | |
| 251.324 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C(=CC(=CC1C)C)C)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFHVQSPNDDOABS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-101 °C | CAS Common Chemistry |
| Name | 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.04536 | RDKit |
| 2.0454 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 65.46380000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 250.077598688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 250.32 g/mol. Edit any field — others recompute live.
