[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)

C96H118F6O18S2+2 — CID 157191210

About [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)

[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) (PubChem CID 157191210) has the molecular formula C96H118F6O18S2+2 and a molecular weight of 1738.10 g/mol. Its IUPAC name is [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)
• PubChem CID: 157191210
• Molecular Formula: C96H118F6O18S2+2
• Molecular Weight: 1738.10 g/mol
• Exact Mass: 1736.77
• IUPAC Name: [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)
• SMILES: CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.2C18H15S/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;2*1-15H/q;;;2*+1
• InChIKey: APSHXYYGFYIECU-UHFFFAOYSA-N
• XLogP: 21.09
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.10
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)?

The IUPAC name of [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) (CID 157191210) is [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium).

What is the SMILES notation for [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)?

The canonical SMILES for [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) is CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)?

The InChIKey is APSHXYYGFYIECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.2C18H15S/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;2*1-15H/q;;;2*+1.

What are the key properties of [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)?

[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) has a molecular weight of 1738.10 g/mol, XLogP of 21.09, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 157191210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).