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Molecule
1-[(Trifluoromethyl)Sulfonyl]-1H-Imidazole
CAS: 29540-81-6 · C4H3F3N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29540-81-6
- Molecular Formula
- C4H3F3N2O2S
- Molecular Mass
- 200.14 g/mol
Identifiers
CAS Registry Number
29540-81-6
SMILES
O=S(=O)(n1ccnc1)C(F)(F)F
InChI Key
YGABUCCNCBMODG-UHFFFAOYSA-N
InChI
InChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)9-2-1-8-3-9/h1-3H
Names and Synonyms
- 1-[(Trifluoromethyl)Sulfonyl]-1H-Imidazole Synonym
- 1H-Imidazole, 1-[(trifluoromethyl)sulfonyl]- Synonym
- Imidazole, 1-[(trifluoromethyl)sulfonyl]- Synonym
- 1-[(Trifluoromethyl)sulfonyl]-1H-imidazole Synonym
- N-Trifluoromethanesulfonylimidazole Synonym
- NSC 114260 Synonym
- NSC 270680 Synonym
- 1-(Trifluoromethanesulfonyl)imidazole Synonym
- 1-Trifluoromethanesulfonyl-1H-imidazole Synonym
- 1-(Trifluoromethylsulfonyl)imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.14 g/mol | CAS Common Chemistry |
| 200.14099999999996 g/mol | RDKit | |
| 200.141 g/mol | RDKit | |
| 201.142 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N1C=NC=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)9-2-1-8-3-9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YGABUCCNCBMODG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[(Trifluoromethyl)sulfonyl]-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.96 Ų | RDKit |
| LogP | 0.5808000000000001 | RDKit |
| 0.5808 | RDKit | |
| Molar Refractivity | 32.5998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.986732996 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
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.
External Resources
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MW = 200.14 g/mol. Edit any field — others recompute live.
