3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide

C108H66F12O6S9+6 — CID 167558434

About 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide

3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide (PubChem CID 167558434) has the molecular formula C108H66F12O6S9+6 and a molecular weight of 1976.29 g/mol. Its IUPAC name is 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide.

Molecular Properties

• Compound Name: 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide
• PubChem CID: 167558434
• Molecular Formula: C108H66F12O6S9+6
• Molecular Weight: 1976.29 g/mol
• Exact Mass: 1974.21
• IUPAC Name: 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide
• SMILES: Fc1ccc2c(c1)Oc1cc(F)ccc1[S+]2c1ccccc1.Fc1ccc2c(c1)[S+](c1ccccc1)c1cc(F)ccc1O2.Fc1ccc2c3ccc(F)cc3[s+](-c3ccccc3)c2c1.O=S1(=O)c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1c2ccc(F)cc2[S+](c2ccccc2)c2cc(F)ccc21
• InChI: InChI=1S/C18H11F2O2S2.2C18H11F2OS2.2C18H11F2OS.C18H11F2S/c19-12-6-8-15-17(10-12)24(21,22)18-11-13(20)7-9-16(18)23(15)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)23(15)21;19-12-6-8-15-17(10-12)23(21)18-11-13(20)7-9-16(18)22(15)14-4-2-1-3-5-14;19-12-6-8-17-15(10-12)21-16-11-13(20)7-9-18(16)22(17)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;19-12-6-8-15-16-9-7-13(20)11-18(16)21(17(15)10-12)14-4-2-1-3-5-14/h1-11H;2*1-11H;2*1-11H;1-11H/q6*+1
• InChIKey: DHYHHNFSCHJGNG-UHFFFAOYSA-N
• XLogP: 29.63
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1976.29
LogP ≤ 5	29.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide?

The IUPAC name of 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide (CID 167558434) is 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide.

What is the SMILES notation for 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide?

The canonical SMILES for 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide is Fc1ccc2c(c1)Oc1cc(F)ccc1[S+]2c1ccccc1.Fc1ccc2c(c1)[S+](c1ccccc1)c1cc(F)ccc1O2.Fc1ccc2c3ccc(F)cc3[s+](-c3ccccc3)c2c1.O=S1(=O)c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1c2cc(F)ccc2[S+](c2ccccc2)c2ccc(F)cc21.O=S1c2ccc(F)cc2[S+](c2ccccc2)c2cc(F)ccc21.

What is the InChIKey of 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide?

The InChIKey is DHYHHNFSCHJGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2O2S2.2C18H11F2OS2.2C18H11F2OS.C18H11F2S/c19-12-6-8-15-17(10-12)24(21,22)18-11-13(20)7-9-16(18)23(15)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)23(15)21;19-12-6-8-15-17(10-12)23(21)18-11-13(20)7-9-16(18)22(15)14-4-2-1-3-5-14;19-12-6-8-17-15(10-12)21-16-11-13(20)7-9-18(16)22(17)14-4-2-1-3-5-14;19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;19-12-6-8-15-16-9-7-13(20)11-18(16)21(17(15)10-12)14-4-2-1-3-5-14/h1-11H;2*1-11H;2*1-11H;1-11H/q6*+1.

What are the key properties of 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide?

3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide has a molecular weight of 1976.29 g/mol, XLogP of 29.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-difluoro-5-phenyldibenzothiophen-5-ium;2,8-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylphenoxathiin-10-ium;3,7-difluoro-10-phenylthianthren-10-ium 5,5-dioxide;2,8-difluoro-10-phenylthianthren-10-ium 5-oxide;3,7-difluoro-10-phenylthianthren-10-ium 5-oxide is sourced from PubChem (CID 167558434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).