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1-[(2,4,6-Trimethylphenyl)Sulfonyl]-1H-Imidazole
CAS: 50257-39-1 | C12H14N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50257-39-1
Molecular Formula:
C12H14N2O2S
Molecular Mass:
250.32 g/mol
Names and Synonyms:
1-[(2,4,6-Trimethylphenyl)Sulfonyl]-1H-Imidazole
1H-Imidazole, 1-[(2,4,6-trimethylphenyl)sulfonyl]-
1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-imidazole
NSC 240873
1-(2,4,6-Trimethylphenyl)sulfonylimidazole
1-(Mesitylsulfonyl)-1H-imidazole
Identifiers:
SMILES:
Cc1cc(C)c(S(=O)(=O)n2ccnc2)c(C)c1
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
Key Properties
Melting Point
99-101 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.32 g/mol | CAS Common Chemistry |
| 250.323 g/mol | RDKit | |
| 250.077598688 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 65.46380000000003 | RDKit |
