6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione

C27H17F4NO6S2 — CID 59241009

About 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione

6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241009) has the molecular formula C27H17F4NO6S2 and a molecular weight of 591.56 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

• Compound Name: 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
• PubChem CID: 59241009
• Molecular Formula: C27H17F4NO6S2
• Molecular Weight: 591.56 g/mol
• Exact Mass: 591.04
• IUPAC Name: 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
• SMILES: CS(=O)(=O)c1ccc2c3oc(=O)c(Sc4ccc(C(F)(F)F)cc4)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1
• InChI: InChI=1S/C27H17F4NO6S2/c1-40(36,37)18-10-11-19-20(12-18)32(13-14-2-6-16(28)7-3-14)25(34)21-22(33)24(26(35)38-23(19)21)39-17-8-4-15(5-9-17)27(29,30)31/h2-12,33H,13H2,1H3
• InChIKey: INHYWYFBCQPGQK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?

The IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59241009) is 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione.

What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?

The canonical SMILES for 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is CS(=O)(=O)c1ccc2c3oc(=O)c(Sc4ccc(C(F)(F)F)cc4)c(O)c3c(=O)n(Cc3ccc(F)cc3)c2c1.

What is the InChIKey of 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?

The InChIKey is INHYWYFBCQPGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4NO6S2/c1-40(36,37)18-10-11-19-20(12-18)32(13-14-2-6-16(28)7-3-14)25(34)21-22(33)24(26(35)38-23(19)21)39-17-8-4-15(5-9-17)27(29,30)31/h2-12,33H,13H2,1H3.

What are the key properties of 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione?

6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 591.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).