8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline

C21H12F3NO2S — CID 25168796

IUPAC8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline
SMILESO=S(=O)(c1ccc(F)cc1)c1cnc2c(F)cccc2c1-c1cccc(F)c1
InChIInChI=1S/C21H12F3NO2S/c22-14-7-9-16(10-8-14)28(26,27)19-12-25-21-17(5-2-6-18(21)24)20(19)13-3-1-4-15(23)11-13/h1-12H
InChIKeyXZRSHFMMEVNKFX-UHFFFAOYSA-N
MW399.39 g/mol
LogP5.15
Rot. Bonds3

About 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline

8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline (PubChem CID 25168796) has the molecular formula C21H12F3NO2S and a molecular weight of 399.39 g/mol. Its IUPAC name is 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline.

Molecular Properties

Compound Name8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline
PubChem CID25168796
Molecular FormulaC21H12F3NO2S
Molecular Weight399.39 g/mol
Exact Mass399.05
IUPAC Name8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline
SMILESO=S(=O)(c1ccc(F)cc1)c1cnc2c(F)cccc2c1-c1cccc(F)c1
InChIInChI=1S/C21H12F3NO2S/c22-14-7-9-16(10-8-14)28(26,27)19-12-25-21-17(5-2-6-18(21)24)20(19)13-3-1-4-15(23)11-13/h1-12H
InChIKeyXZRSHFMMEVNKFX-UHFFFAOYSA-N
XLogP5.15
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline?
The IUPAC name of 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline (CID 25168796) is 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline.
What is the SMILES notation for 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline?
The canonical SMILES for 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline is O=S(=O)(c1ccc(F)cc1)c1cnc2c(F)cccc2c1-c1cccc(F)c1.
What is the InChIKey of 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline?
The InChIKey is XZRSHFMMEVNKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO2S/c22-14-7-9-16(10-8-14)28(26,27)19-12-25-21-17(5-2-6-18(21)24)20(19)13-3-1-4-15(23)11-13/h1-12H.
What are the key properties of 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline?
8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline has a molecular weight of 399.39 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(3-fluorophenyl)-3-(4-fluorophenyl)sulfonylquinoline is sourced from PubChem (CID 25168796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).