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Molecule
1-[[2,4,6-Tris(1-Methylethyl)Phenyl]Sulfonyl]-1H-Imidazole
CAS: 50257-40-4 · C18H26N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50257-40-4
- Molecular Formula
- C18H26N2O2S
- Molecular Mass
- 334.49 g/mol
Identifiers
CAS Registry Number
50257-40-4
SMILES
CC(C)c1cc(C(C)C)c(S(=O)(=O)n2ccnc2)c(C(C)C)c1
InChI Key
AGGRGODMKWLSDE-UHFFFAOYSA-N
InChI
InChI=1S/C18H26N2O2S/c1-12(2)15-9-16(13(3)4)18(17(10-15)14(5)6)23(21,22)20-8-7-19-11-20/h7-14H,1-6H3
Names and Synonyms
- 1-[[2,4,6-Tris(1-Methylethyl)Phenyl]Sulfonyl]-1H-Imidazole Synonym
- 1H-Imidazole, 1-[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]- Synonym
- 1-[[2,4,6-Tris(1-methylethyl)phenyl]sulfonyl]-1H-imidazole Synonym
- 1-(2,4,6-Triisoprolylphenylsulfonyl)-1H-imidazole Synonym
- 1-(2,4,6-Triisopropylphenylsulfonyl)-1H-imidazole Synonym
- 1-(2,4,6-Triisopropylphenylsulfonyl)imidazole Synonym
- 1-(2,4,6-Triisopropyl-benzenesulfonyl)-1H-imidazole Synonym
- 1-[2,4,6-Tri(propan-2-yl)phenyl]sulfonylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.49 g/mol | CAS Common Chemistry |
| 334.48500000000007 g/mol | RDKit | |
| 334.485 g/mol | RDKit | |
| 335.486 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C(=CC(=CC1C(C)C)C(C)C)C(C)C)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26N2O2S/c1-12(2)15-9-16(13(3)4)18(17(10-15)14(5)6)23(21,22)20-8-7-19-11-20/h7-14H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGGRGODMKWLSDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | 1-[[2,4,6-Tris(1-methylethyl)phenyl]sulfonyl]-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.96 Ų | RDKit |
| LogP | 4.490300000000004 | RDKit |
| 4.4903 | RDKit | |
| 4.53 | chempirical lib | |
| Molar Refractivity | 93.51980000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 334.171499072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 334.49 g/mol. Edit any field — others recompute live.
