5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium

C110H70F12O3S6+6 — CID 159905485

About 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium

5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium (PubChem CID 159905485) has the molecular formula C110H70F12O3S6+6 and a molecular weight of 1860.14 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium.

Molecular Properties

• Compound Name: 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium
• PubChem CID: 159905485
• Molecular Formula: C110H70F12O3S6+6
• Molecular Weight: 1860.14 g/mol
• Exact Mass: 1858.34
• IUPAC Name: 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium
• SMILES: FC(F)(F)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.FC(F)(F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cc(F)cc([S+]2c3ccccc3Oc3ccccc32)c1.Fc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cccc([S+]2c3ccccc3Oc3ccccc32)c1
• InChI: InChI=1S/C19H12F3OS.C19H12F3S.C18H11F2OS.C18H11F2S.C18H12FOS.C18H12FS/c20-19(21,22)13-9-11-14(12-10-13)24-17-7-3-1-5-15(17)23-16-6-2-4-8-18(16)24;20-19(21,22)13-9-11-14(12-10-13)23-17-7-3-1-5-15(17)16-6-2-4-8-18(16)23;19-12-9-13(20)11-14(10-12)22-17-7-3-1-5-15(17)21-16-6-2-4-8-18(16)22;19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21;19-13-6-5-7-14(12-13)21-17-10-3-1-8-15(17)20-16-9-2-4-11-18(16)21;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20/h1-12H;1-12H;1-11H;1-11H;1-12H;1-12H/q6*+1
• InChIKey: NWNCQSCNMMNALN-UHFFFAOYSA-N
• XLogP: 34.73
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1860.14
LogP ≤ 5	34.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium?

The IUPAC name of 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium (CID 159905485) is 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium.

What is the SMILES notation for 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium?

The canonical SMILES for 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium is FC(F)(F)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.FC(F)(F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cc(F)cc([S+]2c3ccccc3Oc3ccccc32)c1.Fc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cccc([S+]2c3ccccc3Oc3ccccc32)c1.

What is the InChIKey of 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium?

The InChIKey is NWNCQSCNMMNALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3OS.C19H12F3S.C18H11F2OS.C18H11F2S.C18H12FOS.C18H12FS/c20-19(21,22)13-9-11-14(12-10-13)24-17-7-3-1-5-15(17)23-16-6-2-4-8-18(16)24;20-19(21,22)13-9-11-14(12-10-13)23-17-7-3-1-5-15(17)16-6-2-4-8-18(16)23;19-12-9-13(20)11-14(10-12)22-17-7-3-1-5-15(17)21-16-6-2-4-8-18(16)22;19-12-9-13(20)11-14(10-12)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21;19-13-6-5-7-14(12-13)21-17-10-3-1-8-15(17)20-16-9-2-4-11-18(16)21;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20/h1-12H;1-12H;1-11H;1-11H;1-12H;1-12H/q6*+1.

What are the key properties of 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium?

5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium has a molecular weight of 1860.14 g/mol, XLogP of 34.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-difluorophenyl)dibenzothiophen-5-ium;10-(3,5-difluorophenyl)phenoxathiin-10-ium;5-(3-fluorophenyl)dibenzothiophen-5-ium;10-(3-fluorophenyl)phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium is sourced from PubChem (CID 159905485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).