3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium

C151H183F12N5O21S9 — CID 159713380

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium (PubChem CID 159713380) has the molecular formula C151H183F12N5O21S9 and a molecular weight of 2920.72 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium.

Molecular Properties

• Compound Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
• PubChem CID: 159713380
• Molecular Formula: C151H183F12N5O21S9
• Molecular Weight: 2920.72 g/mol
• Exact Mass: 2918.07
• IUPAC Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
• SMILES: CC(OCCN(C)CCC12CC3CC(CC(C3)C1)C2)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC1(C)C2CC(CS(=O)(=O)[O-])C1CC2=O.CN(C)CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCN(C)C.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C35H44NOS.C25H28NOS.C24H28NOS.C23H24NO2S.C13H18F2O4S.C12H17F6NO5S2.C10H16O4S.C9H12F4O3S/c1-27(37-20-19-36(2)18-17-35-24-28-21-29(25-35)23-30(22-28)26-35)31-13-15-34(16-14-31)38(32-9-5-3-6-10-32)33-11-7-4-8-12-33;1-4-10-23(11-5-1)28(24-12-6-2-7-13-24)25-16-14-22(15-17-25)27-21-20-26-18-8-3-9-19-26;1-19-17-23(18-20(2)24(19)26-16-15-25(3)4)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-24(2)17-23(25)26-18-19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;14-13(15,20(17,18)19)11(16)7-12-4-8-1-9(5-12)3-10(2-8)6-12;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;1-10(2)7-4-9(11)8(10)3-6(7)5-15(12,13)14;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h3-16,27-30H,17-26H2,1-2H3;1-2,4-7,10-17H,3,8-9,18-21H2;5-14,17-18H,15-16H2,1-4H3;3-16H,17-18H2,1-2H3;8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);6-8H,3-5H2,1-2H3,(H,12,13,14);5-7H,1-4H2,(H,14,15,16)/q4*+1;;;;/p-4
• InChIKey: MZCVDJVMHUENIA-UHFFFAOYSA-J
• XLogP: 31.24
• TPSA: 367.27 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2920.72
LogP ≤ 5	31.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?

The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium (CID 159713380) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium.

What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?

The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium is CC(OCCN(C)CCC12CC3CC(CC(C3)C1)C2)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC1(C)C2CC(CS(=O)(=O)[O-])C1CC2=O.CN(C)CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCN(C)C.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1.

What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?

The InChIKey is MZCVDJVMHUENIA-UHFFFAOYSA-J. The full InChI is InChI=1S/C35H44NOS.C25H28NOS.C24H28NOS.C23H24NO2S.C13H18F2O4S.C12H17F6NO5S2.C10H16O4S.C9H12F4O3S/c1-27(37-20-19-36(2)18-17-35-24-28-21-29(25-35)23-30(22-28)26-35)31-13-15-34(16-14-31)38(32-9-5-3-6-10-32)33-11-7-4-8-12-33;1-4-10-23(11-5-1)28(24-12-6-2-7-13-24)25-16-14-22(15-17-25)27-21-20-26-18-8-3-9-19-26;1-19-17-23(18-20(2)24(19)26-16-15-25(3)4)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-24(2)17-23(25)26-18-19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;14-13(15,20(17,18)19)11(16)7-12-4-8-1-9(5-12)3-10(2-8)6-12;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;1-10(2)7-4-9(11)8(10)3-6(7)5-15(12,13)14;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h3-16,27-30H,17-26H2,1-2H3;1-2,4-7,10-17H,3,8-9,18-21H2;5-14,17-18H,15-16H2,1-4H3;3-16H,17-18H2,1-2H3;8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);6-8H,3-5H2,1-2H3,(H,12,13,14);5-7H,1-4H2,(H,14,15,16)/q4*+1;;;;/p-4.

What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium has a molecular weight of 2920.72 g/mol, XLogP of 31.24, 46 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium is sourced from PubChem (CID 159713380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).