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61X

Summary
Name:4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline
Formula:C23 H16 F3 N O3 S
Formal charge:0
Formula weight:443.438 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.024-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline
OpenEye OEToolkits1.6.14-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=S(=O)(c4cccc(Oc3cccc(c1c2cccc(c2ncc1)C(F)(F)F)c3)c4)C
SMILES_CANONICALCACTVS3.352C[S](=O)(=O)c1cccc(Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F)c1
SMILESCACTVS3.352C[S](=O)(=O)c1cccc(Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F)c1
SMILES_CANONICALOpenEye OEToolkits1.7.0CS(=O)(=O)c1cccc(c1)Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F
SMILESOpenEye OEToolkits1.7.0CS(=O)(=O)c1cccc(c1)Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F
InChIInChI1.03InChI=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
InChIKeyInChI1.03DZEKZLIXNYUATR-UHFFFAOYSA-N

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PDB entries from 2024-07-10

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