2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium

C170H126F26O13S8+8 — CID 158436457

About 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium

2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium (PubChem CID 158436457) has the molecular formula C170H126F26O13S8+8 and a molecular weight of 3127.35 g/mol. Its IUPAC name is 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium.

Molecular Properties

• Compound Name: 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium
• PubChem CID: 158436457
• Molecular Formula: C170H126F26O13S8+8
• Molecular Weight: 3127.35 g/mol
• Exact Mass: 3124.65
• IUPAC Name: 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium
• SMILES: CC1(Oc2cc([S+]3c4ccccc4Oc4ccccc43)ccc2F)CCCC1.CC1(Oc2ccc([S+]3c4ccccc4Oc4ccccc43)cc2F)CCCC1.COCOC(COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)(C(F)(F)F)C(F)(F)F.FC(F)(F)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.FC(F)(F)Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.FC(F)(F)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.FC(F)(F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OC(COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H19F6O3S.2C24H22FO2S.C22H15F6O2S.C19H12F3O2S.2C19H12F3OS.C19H12F3S/c1-31-15-33-22(23(25,26)27,24(28,29)30)14-32-16-10-12-17(13-11-16)34-20-8-4-2-6-18(20)19-7-3-5-9-21(19)34;1-24(14-6-7-15-24)27-19-13-12-17(16-18(19)25)28-22-10-4-2-8-20(22)26-21-9-3-5-11-23(21)28;1-24(14-6-7-15-24)27-21-16-17(12-13-18(21)25)28-22-10-4-2-8-19(22)26-20-9-3-5-11-23(20)28;23-21(24,25)20(29,22(26,27)28)13-30-14-9-11-15(12-10-14)31-18-7-3-1-5-16(18)17-6-2-4-8-19(17)31;20-19(21,22)24-13-9-11-14(12-10-13)25-17-7-3-1-5-15(17)23-16-6-2-4-8-18(16)25;20-19(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)23-13-9-11-14(12-10-13)24-17-7-3-1-5-15(17)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/h2-13H,14-15H2,1H3;2*2-5,8-13,16H,6-7,14-15H2,1H3;1-12,29H,13H2;1-12H;2*1-12H;1-12H/q8*+1
• InChIKey: HCHBOHBZWDCIDJ-UHFFFAOYSA-N
• XLogP: 53.11
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3127.35
LogP ≤ 5	53.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium?

The IUPAC name of 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium (CID 158436457) is 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium.

What is the SMILES notation for 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium?

The canonical SMILES for 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium is CC1(Oc2cc([S+]3c4ccccc4Oc4ccccc43)ccc2F)CCCC1.CC1(Oc2ccc([S+]3c4ccccc4Oc4ccccc43)cc2F)CCCC1.COCOC(COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)(C(F)(F)F)C(F)(F)F.FC(F)(F)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.FC(F)(F)Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.FC(F)(F)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.FC(F)(F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.OC(COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium?

The InChIKey is HCHBOHBZWDCIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6O3S.2C24H22FO2S.C22H15F6O2S.C19H12F3O2S.2C19H12F3OS.C19H12F3S/c1-31-15-33-22(23(25,26)27,24(28,29)30)14-32-16-10-12-17(13-11-16)34-20-8-4-2-6-18(20)19-7-3-5-9-21(19)34;1-24(14-6-7-15-24)27-19-13-12-17(16-18(19)25)28-22-10-4-2-8-20(22)26-21-9-3-5-11-23(21)28;1-24(14-6-7-15-24)27-21-16-17(12-13-18(21)25)28-22-10-4-2-8-19(22)26-20-9-3-5-11-23(20)28;23-21(24,25)20(29,22(26,27)28)13-30-14-9-11-15(12-10-14)31-18-7-3-1-5-16(18)17-6-2-4-8-19(17)31;20-19(21,22)24-13-9-11-14(12-10-13)25-17-7-3-1-5-15(17)23-16-6-2-4-8-18(16)25;20-19(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)23-13-9-11-14(12-10-13)24-17-7-3-1-5-15(17)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/h2-13H,14-15H2,1H3;2*2-5,8-13,16H,6-7,14-15H2,1H3;1-12,29H,13H2;1-12H;2*1-12H;1-12H/q8*+1.

What are the key properties of 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium?

2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium has a molecular weight of 3127.35 g/mol, XLogP of 53.11, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;10-[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;10-[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]phenoxathiin-10-ium;5-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]dibenzothiophen-5-ium;5-[4-(trifluoromethoxy)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethoxy)phenyl]phenoxathiin-10-ium;5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium is sourced from PubChem (CID 158436457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).