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

C22H16ClNO3S — CID 46226975

IUPAC8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H16ClNO3S/c1-28(25,26)18-8-3-7-17(14-18)27-16-6-2-5-15(13-16)19-11-12-24-22-20(19)9-4-10-21(22)23/h2-14H,1H3
InChIKeyIKEBXOQTSPUHRL-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.75
Rot. Bonds4

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

8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline (PubChem CID 46226975) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline.

Molecular Properties

Compound Name8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
PubChem CID46226975
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H16ClNO3S/c1-28(25,26)18-8-3-7-17(14-18)27-16-6-2-5-15(13-16)19-11-12-24-22-20(19)9-4-10-21(22)23/h2-14H,1H3
InChIKeyIKEBXOQTSPUHRL-UHFFFAOYSA-N
XLogP5.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
Biarylether alcohol quinoline, 5h
CID 44472989
Biarylether alcohol quinoline, 5i
CID 44472990
3-Methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100150
3-Benzyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100311
8-(3-(Difluoromethoxy)phenyl)-6-((4-(methylsulfonyl)phenoxy)methyl)quinoline
CID 46933994
3-Methyl-4-(3-(2-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25099837
4-(3-(3-(Isobutylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099838
4-(3-(3-(Isopentylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099839
4-(3-(3-(Methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carbonitrile
CID 25099842
3-(3-(3-(3-Methyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)phenylsulfonyl)propan-1-ol
CID 25099990
4-(3-(3-(3-Methoxypropylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099991

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The IUPAC name of 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline (CID 46226975) is 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline.
What is the SMILES notation for 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The canonical SMILES for 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline is CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The InChIKey is IKEBXOQTSPUHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c1-28(25,26)18-8-3-7-17(14-18)27-16-6-2-5-15(13-16)19-11-12-24-22-20(19)9-4-10-21(22)23/h2-14H,1H3.
What are the key properties of 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline has a molecular weight of 409.89 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline is sourced from PubChem (CID 46226975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).