2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium

C60H68F3O7S3+3 — CID 158296777

About 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (PubChem CID 158296777) has the molecular formula C60H68F3O7S3+3 and a molecular weight of 1054.39 g/mol. Its IUPAC name is 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium.

Molecular Properties

• Compound Name: 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
• PubChem CID: 158296777
• Molecular Formula: C60H68F3O7S3+3
• Molecular Weight: 1054.39 g/mol
• Exact Mass: 1053.41
• IUPAC Name: 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
• SMILES: COC(=O)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C26H31O3S.C17H18F3OS.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;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;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;2-3,6-9H,1,4-5,10-12H2;2-3,6-9H,4-5,10-12H2,1H3/q3*+1
• InChIKey: GLZWZGUUVDHMHZ-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.39
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

The IUPAC name of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (CID 158296777) is 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium.

What is the SMILES notation for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

The canonical SMILES for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is COC(=O)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.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;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

The InChIKey is GLZWZGUUVDHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O3S.C17H18F3OS.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;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;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;2-3,6-9H,1,4-5,10-12H2;2-3,6-9H,4-5,10-12H2,1H3/q3*+1.

What are the key properties of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium has a molecular weight of 1054.39 g/mol, XLogP of 13.46, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is sourced from PubChem (CID 158296777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).