2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline

C13H12F3NO2S — CID 91191959

IUPAC2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)Cc1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C13H12F3NO2S/c1-2-20(18,19)8-11-5-3-9-7-10(13(14,15)16)4-6-12(9)17-11/h3-7H,2,8H2,1H3
InChIKeyDBUZSELWCUGFEA-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.19
Rot. Bonds3

About 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline

2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline (PubChem CID 91191959) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline
PubChem CID91191959
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)Cc1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C13H12F3NO2S/c1-2-20(18,19)8-11-5-3-9-7-10(13(14,15)16)4-6-12(9)17-11/h3-7H,2,8H2,1H3
InChIKeyDBUZSELWCUGFEA-UHFFFAOYSA-N
XLogP3.19
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline?
The IUPAC name of 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline (CID 91191959) is 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline?
The canonical SMILES for 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline is CCS(=O)(=O)Cc1ccc2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline?
The InChIKey is DBUZSELWCUGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-2-20(18,19)8-11-5-3-9-7-10(13(14,15)16)4-6-12(9)17-11/h3-7H,2,8H2,1H3.
What are the key properties of 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline?
2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline has a molecular weight of 303.31 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 91191959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).