3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium

C98H52F22O5S8+6 — CID 167711448

About 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium

3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium (PubChem CID 167711448) has the molecular formula C98H52F22O5S8+6 and a molecular weight of 1983.98 g/mol. Its IUPAC name is 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium.

Molecular Properties

• Compound Name: 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium
• PubChem CID: 167711448
• Molecular Formula: C98H52F22O5S8+6
• Molecular Weight: 1983.98 g/mol
• Exact Mass: 1982.12
• IUPAC Name: 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium
• SMILES: Fc1ccc(-[s+]2c3cc(F)ccc3c3ccc(F)cc32)cc1.Fc1ccc([S+]2c3cc(F)ccc3Oc3ccc(F)cc32)cc1.Fc1ccc2c(c1)Oc1cc(F)ccc1[S+]2C(F)(F)F.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F.O=S1(=O)c2ccc(F)cc2[S+](c2ccc(F)cc2)c2cc(F)ccc21.O=S1c2ccc(F)cc2[S+](c2ccc(F)cc2)c2cc(F)ccc21
• InChI: InChI=1S/C18H10F3O2S2.C18H10F3OS2.C18H10F3OS.C18H10F3S.C13H6F5OS.C13H6F5S/c19-11-1-5-14(6-2-11)24-15-9-12(20)3-7-17(15)25(22,23)18-8-4-13(21)10-16(18)24;19-11-1-5-14(6-2-11)23-17-9-12(20)3-7-15(17)24(22)16-8-4-13(21)10-18(16)23;19-11-1-5-14(6-2-11)23-17-9-12(20)3-7-15(17)22-16-8-4-13(21)10-18(16)23;19-11-1-5-14(6-2-11)22-17-9-12(20)3-7-15(17)16-8-4-13(21)10-18(16)22;14-7-1-3-11-9(5-7)19-10-6-8(15)2-4-12(10)20(11)13(16,17)18;14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18/h1-10H;1-10H;1-10H;1-10H;1-6H;1-6H/q6*+1
• InChIKey: ZXBJMLBBPXUKLC-UHFFFAOYSA-N
• XLogP: 30.60
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1983.98
LogP ≤ 5	30.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium?

The IUPAC name of 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium (CID 167711448) is 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium.

What is the SMILES notation for 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium?

The canonical SMILES for 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium is Fc1ccc(-[s+]2c3cc(F)ccc3c3ccc(F)cc32)cc1.Fc1ccc([S+]2c3cc(F)ccc3Oc3ccc(F)cc32)cc1.Fc1ccc2c(c1)Oc1cc(F)ccc1[S+]2C(F)(F)F.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F.O=S1(=O)c2ccc(F)cc2[S+](c2ccc(F)cc2)c2cc(F)ccc21.O=S1c2ccc(F)cc2[S+](c2ccc(F)cc2)c2cc(F)ccc21.

What is the InChIKey of 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium?

The InChIKey is ZXBJMLBBPXUKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3O2S2.C18H10F3OS2.C18H10F3OS.C18H10F3S.C13H6F5OS.C13H6F5S/c19-11-1-5-14(6-2-11)24-15-9-12(20)3-7-17(15)25(22,23)18-8-4-13(21)10-16(18)24;19-11-1-5-14(6-2-11)23-17-9-12(20)3-7-15(17)24(22)16-8-4-13(21)10-18(16)23;19-11-1-5-14(6-2-11)23-17-9-12(20)3-7-15(17)22-16-8-4-13(21)10-18(16)23;19-11-1-5-14(6-2-11)22-17-9-12(20)3-7-15(17)16-8-4-13(21)10-18(16)22;14-7-1-3-11-9(5-7)19-10-6-8(15)2-4-12(10)20(11)13(16,17)18;14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18/h1-10H;1-10H;1-10H;1-10H;1-6H;1-6H/q6*+1.

What are the key properties of 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium?

3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium has a molecular weight of 1983.98 g/mol, XLogP of 30.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-difluoro-5-(4-fluorophenyl)dibenzothiophen-5-ium;2,8-difluoro-10-(4-fluorophenyl)phenoxathiin-10-ium;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5,5-dioxide;2,8-difluoro-10-(4-fluorophenyl)thianthren-10-ium 5-oxide;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;3,7-difluoro-10-(trifluoromethyl)phenoxathiin-10-ium is sourced from PubChem (CID 167711448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).