2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)

C92H100F15N2O6S5+3 — CID 159378866

About 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)

2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) (PubChem CID 159378866) has the molecular formula C92H100F15N2O6S5+3 and a molecular weight of 1775.12 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)
• PubChem CID: 159378866
• Molecular Formula: C92H100F15N2O6S5+3
• Molecular Weight: 1775.12 g/mol
• Exact Mass: 1773.59
• IUPAC Name: 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.CC(F)(F)C(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C18H15S.C16H23F3O2.C13H19F6NO2S.C9H13F6NO2S/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(18,19)13(17)2-3-21-14(20)16-7-10-4-11(8-16)6-12(5-10)9-16;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;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h3*1-15H;10-13H,2-9H2,1H3;9-10H,2-8H2,1H3;2-6H2,1H3/q3*+1
• InChIKey: LKQQZUPLLMEFBZ-UHFFFAOYSA-N
• XLogP: 24.87
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1775.12
LogP ≤ 5	24.87
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)?

The IUPAC name of 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) (CID 159378866) is 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.CC(F)(F)C(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)?

The InChIKey is LKQQZUPLLMEFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15S.C16H23F3O2.C13H19F6NO2S.C9H13F6NO2S/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(18,19)13(17)2-3-21-14(20)16-7-10-4-11(8-16)6-12(5-10)9-16;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;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h3*1-15H;10-13H,2-9H2,1H3;9-10H,2-8H2,1H3;2-6H2,1H3/q3*+1;;;.

What are the key properties of 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium)?

2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) has a molecular weight of 1775.12 g/mol, XLogP of 24.87, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;3,4,4-trifluoropentyl adamantane-1-carboxylate;tris(triphenylsulfanium) is sourced from PubChem (CID 159378866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).