1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)

C126H135F17NO7S6+3 — CID 161448883

About 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)

1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) (PubChem CID 161448883) has the molecular formula C126H135F17NO7S6+3 and a molecular weight of 2290.83 g/mol. Its IUPAC name is 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
• PubChem CID: 161448883
• Molecular Formula: C126H135F17NO7S6+3
• Molecular Weight: 2290.83 g/mol
• Exact Mass: 2288.83
• IUPAC Name: 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
• SMILES: CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H36O3S.2C19H17S.2C18H15S.C14H20F2O2.C9H13F6NO2S.C5H3F9/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;2*1-15H;9-11H,2-8H2,1H3;2-6H2,1H3;1H3/q;4*+1;;;/p-1
• InChIKey: WAGJXDNFFXBEIA-UHFFFAOYSA-M
• XLogP: 36.18
• TPSA: 120.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2290.83
LogP ≤ 5	36.18
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?

The IUPAC name of 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) (CID 161448883) is 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?

The InChIKey is WAGJXDNFFXBEIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O3S.2C19H17S.2C18H15S.C14H20F2O2.C9H13F6NO2S.C5H3F9/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;2*1-15H;9-11H,2-8H2,1H3;2-6H2,1H3;1H3/q;4*+1;;;/p-1.

What are the key properties of 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?

1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) has a molecular weight of 2290.83 g/mol, XLogP of 36.18, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 3,3-difluorobutanoate;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;bis((4-methylphenyl)-diphenylsulfanium);1,1,1,2,2,3,3,4,4-nonafluoropentane;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 161448883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).