2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole

C13H13F3N2O3S — CID 67981447

IUPAC2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole
SMILESCCS(=O)(=O)c1cccc(OC(F)(F)F)c1-c1nccn1C
InChIInChI=1S/C13H13F3N2O3S/c1-3-22(19,20)10-6-4-5-9(21-13(14,15)16)11(10)12-17-7-8-18(12)2/h4-8H,3H2,1-2H3
InChIKeyXCIMREUWCYUCRT-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.78
Rot. Bonds4

About 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole

2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole (PubChem CID 67981447) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole
PubChem CID67981447
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole
SMILESCCS(=O)(=O)c1cccc(OC(F)(F)F)c1-c1nccn1C
InChIInChI=1S/C13H13F3N2O3S/c1-3-22(19,20)10-6-4-5-9(21-13(14,15)16)11(10)12-17-7-8-18(12)2/h4-8H,3H2,1-2H3
InChIKeyXCIMREUWCYUCRT-UHFFFAOYSA-N
XLogP2.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole?
The IUPAC name of 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole (CID 67981447) is 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole?
The canonical SMILES for 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole is CCS(=O)(=O)c1cccc(OC(F)(F)F)c1-c1nccn1C.
What is the InChIKey of 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole?
The InChIKey is XCIMREUWCYUCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-3-22(19,20)10-6-4-5-9(21-13(14,15)16)11(10)12-17-7-8-18(12)2/h4-8H,3H2,1-2H3.
What are the key properties of 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole?
2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole has a molecular weight of 334.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-6-(trifluoromethoxy)phenyl]-1-methylimidazole is sourced from PubChem (CID 67981447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).