4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

C24H18F3NO2S — CID 46887852

IUPAC4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H18F3NO2S/c1-2-31(29,30)19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-12-13-28-23-21(20)10-5-11-22(23)24(25,26)27/h3-15H,2H2,1H3
InChIKeyVJEBBKVWKHODQJ-UHFFFAOYSA-N
MW441.47 g/mol
LogP6.38
Rot. Bonds4

About 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 46887852) has the molecular formula C24H18F3NO2S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID46887852
Molecular FormulaC24H18F3NO2S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H18F3NO2S/c1-2-31(29,30)19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-12-13-28-23-21(20)10-5-11-22(23)24(25,26)27/h3-15H,2H2,1H3
InChIKeyVJEBBKVWKHODQJ-UHFFFAOYSA-N
XLogP6.38
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (CID 46887852) is 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is VJEBBKVWKHODQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2S/c1-2-31(29,30)19-9-4-7-17(15-19)16-6-3-8-18(14-16)20-12-13-28-23-21(20)10-5-11-22(23)24(25,26)27/h3-15H,2H2,1H3.
What are the key properties of 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 441.47 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 46887852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).