6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione

C21H9F4NO2S2 — CID 5279440

IUPAC6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2ccc(F)cc2F)=C(Sc2ccc(F)cc2F)C(=O)c2ncccc21
InChIInChI=1S/C21H9F4NO2S2/c22-10-3-5-15(13(24)8-10)29-20-18(27)12-2-1-7-26-17(12)19(28)21(20)30-16-6-4-11(23)9-14(16)25/h1-9H
InChIKeyJQYCNJJZPYFNMH-UHFFFAOYSA-N
MW447.43 g/mol
LogP5.81
Rot. Bonds4

About 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione

6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279440) has the molecular formula C21H9F4NO2S2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279440
Molecular FormulaC21H9F4NO2S2
Molecular Weight447.43 g/mol
Exact Mass447.00
IUPAC Name6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2ccc(F)cc2F)=C(Sc2ccc(F)cc2F)C(=O)c2ncccc21
InChIInChI=1S/C21H9F4NO2S2/c22-10-3-5-15(13(24)8-10)29-20-18(27)12-2-1-7-26-17(12)19(28)21(20)30-16-6-4-11(23)9-14(16)25/h1-9H
InChIKeyJQYCNJJZPYFNMH-UHFFFAOYSA-N
XLogP5.81
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.81
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[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione (CID 5279440) is 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione is O=C1C(Sc2ccc(F)cc2F)=C(Sc2ccc(F)cc2F)C(=O)c2ncccc21.
What is the InChIKey of 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is JQYCNJJZPYFNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F4NO2S2/c22-10-3-5-15(13(24)8-10)29-20-18(27)12-2-1-7-26-17(12)19(28)21(20)30-16-6-4-11(23)9-14(16)25/h1-9H.
What are the key properties of 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione has a molecular weight of 447.43 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).