2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline

C21H12F3NO2S — CID 91610952

IUPAC2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline
SMILESO=S(=O)(c1ccc(F)c(F)c1)c1cc(-c2cccc(F)c2)c2ccccc2n1
InChIInChI=1S/C21H12F3NO2S/c22-14-5-3-4-13(10-14)17-12-21(25-20-7-2-1-6-16(17)20)28(26,27)15-8-9-18(23)19(24)11-15/h1-12H
InChIKeyQVOBOHGHZUKYCX-UHFFFAOYSA-N
MW399.39 g/mol
LogP5.15
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline

2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline (PubChem CID 91610952) has the molecular formula C21H12F3NO2S and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline
PubChem CID91610952
Molecular FormulaC21H12F3NO2S
Molecular Weight399.39 g/mol
Exact Mass399.05
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline
SMILESO=S(=O)(c1ccc(F)c(F)c1)c1cc(-c2cccc(F)c2)c2ccccc2n1
InChIInChI=1S/C21H12F3NO2S/c22-14-5-3-4-13(10-14)17-12-21(25-20-7-2-1-6-16(17)20)28(26,27)15-8-9-18(23)19(24)11-15/h1-12H
InChIKeyQVOBOHGHZUKYCX-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 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline (CID 91610952) is 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline is O=S(=O)(c1ccc(F)c(F)c1)c1cc(-c2cccc(F)c2)c2ccccc2n1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline?
The InChIKey is QVOBOHGHZUKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO2S/c22-14-5-3-4-13(10-14)17-12-21(25-20-7-2-1-6-16(17)20)28(26,27)15-8-9-18(23)19(24)11-15/h1-12H.
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline?
2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline 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 2-(3,4-difluorophenyl)sulfonyl-4-(3-fluorophenyl)quinoline is sourced from PubChem (CID 91610952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).