1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium)

C88H95F13NO9S5+3 — CID 159476062

About 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium)

1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium) (PubChem CID 159476062) has the molecular formula C88H95F13NO9S5+3 and a molecular weight of 1718.03 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium)
• PubChem CID: 159476062
• Molecular Formula: C88H95F13NO9S5+3
• Molecular Weight: 1718.03 g/mol
• Exact Mass: 1716.54
• IUPAC Name: 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium)
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H29OS.2C18H15S.C13H19F6NO2S.C13H16F2O3.C6HF5O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;9-10H,2-8H2,1H3;7-9H,2-6H2,1H3;(H,12,13,14)/q3*+1
• InChIKey: LWJYTCXTXPLSEU-UHFFFAOYSA-N
• XLogP: 22.34
• TPSA: 152.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1718.03
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium)?

The IUPAC name of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium) (CID 159476062) is 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium).

What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium)?

The canonical SMILES for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium) is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium)?

The InChIKey is LWJYTCXTXPLSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29OS.2C18H15S.C13H19F6NO2S.C13H16F2O3.C6HF5O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;9-10H,2-8H2,1H3;7-9H,2-6H2,1H3;(H,12,13,14)/q3*+1;;;.

What are the key properties of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium)?

1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium) has a molecular weight of 1718.03 g/mol, XLogP of 22.34, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;2,3,4,5,6-pentafluorobenzenesulfonic acid;bis(triphenylsulfanium) is sourced from PubChem (CID 159476062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).