6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione

C21H11F2NO2S2 — CID 5279438

IUPAC6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2cccc(F)c2)=C(Sc2cccc(F)c2)C(=O)c2ncccc21
InChIInChI=1S/C21H11F2NO2S2/c22-12-4-1-6-14(10-12)27-20-18(25)16-8-3-9-24-17(16)19(26)21(20)28-15-7-2-5-13(23)11-15/h1-11H
InChIKeyAHHUFIGSRAGLHH-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.53
Rot. Bonds4

About 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione

6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279438) has the molecular formula C21H11F2NO2S2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279438
Molecular FormulaC21H11F2NO2S2
Molecular Weight411.45 g/mol
Exact Mass411.02
IUPAC Name6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2cccc(F)c2)=C(Sc2cccc(F)c2)C(=O)c2ncccc21
InChIInChI=1S/C21H11F2NO2S2/c22-12-4-1-6-14(10-12)27-20-18(25)16-8-3-9-24-17(16)19(26)21(20)28-15-7-2-5-13(23)11-15/h1-11H
InChIKeyAHHUFIGSRAGLHH-UHFFFAOYSA-N
XLogP5.53
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione (CID 5279438) is 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione is O=C1C(Sc2cccc(F)c2)=C(Sc2cccc(F)c2)C(=O)c2ncccc21.
What is the InChIKey of 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is AHHUFIGSRAGLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F2NO2S2/c22-12-4-1-6-14(10-12)27-20-18(25)16-8-3-9-24-17(16)19(26)21(20)28-15-7-2-5-13(23)11-15/h1-11H.
What are the key properties of 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione has a molecular weight of 411.45 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).