[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium)

C138H162F19N3O18S8+2 — CID 161082874

About [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium)

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium) (PubChem CID 161082874) has the molecular formula C138H162F19N3O18S8+2 and a molecular weight of 2768.31 g/mol. Its IUPAC name is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium)
• PubChem CID: 161082874
• Molecular Formula: C138H162F19N3O18S8+2
• Molecular Weight: 2768.31 g/mol
• Exact Mass: 2765.93
• IUPAC Name: [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(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)CCOC(=O)C1CCCCC1.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H29OS.3C18H15S.C15H19F5O2.C13H16F2O3.C12H17F6NO5S2.C12H18F4O2.C12H19F2N2O5S2/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16/h10-13,16H,3-9,14-15H2,1-2H3;3*1-15H;8-11H,2-7H2,1H3;7-9H,2-6H2,1H3;8-9H,1-7H2,(H,22,23,24);9H,2-8H2,1H3;9-10H,2-8H2,1H3/q4*+1;;;;;-1/p-1
• InChIKey: UGDFFLXMIAVIPX-UHFFFAOYSA-M
• XLogP: 33.38
• TPSA: 310.31 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2768.31
LogP ≤ 5	33.38
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium)?

The IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium) (CID 161082874) is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium).

What is the SMILES notation for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium)?

The canonical SMILES for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(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)CCOC(=O)C1CCCCC1.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium)?

The InChIKey is UGDFFLXMIAVIPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29OS.3C18H15S.C15H19F5O2.C13H16F2O3.C12H17F6NO5S2.C12H18F4O2.C12H19F2N2O5S2/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16/h10-13,16H,3-9,14-15H2,1-2H3;3*1-15H;8-11H,2-7H2,1H3;7-9H,2-6H2,1H3;8-9H,1-7H2,(H,22,23,24);9H,2-8H2,1H3;9-10H,2-8H2,1H3/q4*+1;;;;;-1/p-1.

What are the key properties of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium)?

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium) has a molecular weight of 2768.31 g/mol, XLogP of 33.38, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium) is sourced from PubChem (CID 161082874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).