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

C23H16F3NO3S — CID 25100472

IUPAC4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C23H16F3NO3S/c1-31(28,29)18-8-3-7-17(14-18)30-16-6-2-5-15(13-16)19-11-12-27-22-20(19)9-4-10-21(22)23(24,25)26/h2-14H,1H3
InChIKeyDZEKZLIXNYUATR-UHFFFAOYSA-N
MW443.45 g/mol
LogP6.12
Rot. Bonds4

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

4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25100472) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25100472
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C23H16F3NO3S/c1-31(28,29)18-8-3-7-17(14-18)30-16-6-2-5-15(13-16)19-11-12-27-22-20(19)9-4-10-21(22)23(24,25)26/h2-14H,1H3
InChIKeyDZEKZLIXNYUATR-UHFFFAOYSA-N
XLogP6.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 25100472) is 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is DZEKZLIXNYUATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c1-31(28,29)18-8-3-7-17(14-18)30-16-6-2-5-15(13-16)19-11-12-27-22-20(19)9-4-10-21(22)23(24,25)26/h2-14H,1H3.
What are the key properties of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 443.45 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25100472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).