4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

C25H20F3NO3S — CID 25100922

IUPAC4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H20F3NO3S/c1-16(2)33(30,31)20-9-4-8-19(15-20)32-18-7-3-6-17(14-18)21-12-13-29-24-22(21)10-5-11-23(24)25(26,27)28/h3-16H,1-2H3
InChIKeyMOQUFKNADUILIJ-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.89
Rot. Bonds5

About 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 25100922) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID25100922
Molecular FormulaC25H20F3NO3S
Molecular Weight471.50 g/mol
Exact Mass471.11
IUPAC Name4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H20F3NO3S/c1-16(2)33(30,31)20-9-4-8-19(15-20)32-18-7-3-6-17(14-18)21-12-13-29-24-22(21)10-5-11-23(24)25(26,27)28/h3-16H,1-2H3
InChIKeyMOQUFKNADUILIJ-UHFFFAOYSA-N
XLogP6.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 25100922) is 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is CC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is MOQUFKNADUILIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-16(2)33(30,31)20-9-4-8-19(15-20)32-18-7-3-6-17(14-18)21-12-13-29-24-22(21)10-5-11-23(24)25(26,27)28/h3-16H,1-2H3.
What are the key properties of 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline?
4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 471.50 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-propan-2-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25100922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).