2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole

C13H13F3N2O2S — CID 67981504

IUPAC2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole
SMILESCCS(=O)(=O)c1ccccc1-c1nc(C(F)(F)F)cn1C
InChIInChI=1S/C13H13F3N2O2S/c1-3-21(19,20)10-7-5-4-6-9(10)12-17-11(8-18(12)2)13(14,15)16/h4-8H,3H2,1-2H3
InChIKeyUNZIMGSGKQVTHJ-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.90
Rot. Bonds3

About 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole

2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole (PubChem CID 67981504) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole
PubChem CID67981504
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole
SMILESCCS(=O)(=O)c1ccccc1-c1nc(C(F)(F)F)cn1C
InChIInChI=1S/C13H13F3N2O2S/c1-3-21(19,20)10-7-5-4-6-9(10)12-17-11(8-18(12)2)13(14,15)16/h4-8H,3H2,1-2H3
InChIKeyUNZIMGSGKQVTHJ-UHFFFAOYSA-N
XLogP2.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole (CID 67981504) is 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole is CCS(=O)(=O)c1ccccc1-c1nc(C(F)(F)F)cn1C.
What is the InChIKey of 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole?
The InChIKey is UNZIMGSGKQVTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-3-21(19,20)10-7-5-4-6-9(10)12-17-11(8-18(12)2)13(14,15)16/h4-8H,3H2,1-2H3.
What are the key properties of 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole?
2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole has a molecular weight of 318.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylphenyl)-1-methyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 67981504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).