2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium

C80H73F5O6S4+4 — CID 158256634

About 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium (PubChem CID 158256634) has the molecular formula C80H73F5O6S4+4 and a molecular weight of 1353.72 g/mol. Its IUPAC name is 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
• PubChem CID: 158256634
• Molecular Formula: C80H73F5O6S4+4
• Molecular Weight: 1353.72 g/mol
• Exact Mass: 1352.42
• IUPAC Name: 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
• SMILES: COC(=O)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1.O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C26H31O3S.C19H12F3S.C18H11F2S.C17H19O3S/c27-25(29-26-19-12-17-11-18(14-19)15-20(26)13-17)16-28-23-7-8-24(30-9-3-4-10-30)22-6-2-1-5-21(22)23;20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;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;1-19-17(18)12-20-15-8-9-16(21-10-4-5-11-21)14-7-3-2-6-13(14)15/h1-2,5-8,17-20,26H,3-4,9-16H2;1-12H;1-11H;2-3,6-9H,4-5,10-12H2,1H3/q4*+1
• InChIKey: GHJBSJDIDLIGPO-UHFFFAOYSA-N
• XLogP: 21.28
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.72
LogP ≤ 5	21.28
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 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?

The IUPAC name of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium (CID 158256634) is 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium.

What is the SMILES notation for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?

The canonical SMILES for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium is COC(=O)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cc(F)cc(-[s+]2c3ccccc3c3ccccc32)c1.O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?

The InChIKey is GHJBSJDIDLIGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O3S.C19H12F3S.C18H11F2S.C17H19O3S/c27-25(29-26-19-12-17-11-18(14-19)15-20(26)13-17)16-28-23-7-8-24(30-9-3-4-10-30)22-6-2-1-5-21(22)23;20-19(21,22)13-6-5-7-14(12-13)23-17-10-3-1-8-15(17)16-9-2-4-11-18(16)23;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;1-19-17(18)12-20-15-8-9-16(21-10-4-5-11-21)14-7-3-2-6-13(14)15/h1-2,5-8,17-20,26H,3-4,9-16H2;1-12H;1-11H;2-3,6-9H,4-5,10-12H2,1H3/q4*+1.

What are the key properties of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium has a molecular weight of 1353.72 g/mol, XLogP of 21.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-(3,5-difluorophenyl)dibenzothiophen-5-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 158256634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).