3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium

C138H161F15IN5O23S8 — CID 165036705

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium (PubChem CID 165036705) has the molecular formula C138H161F15IN5O23S8 and a molecular weight of 2926.23 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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
• PubChem CID: 165036705
• Molecular Formula: C138H161F15IN5O23S8
• Molecular Weight: 2926.23 g/mol
• Exact Mass: 2923.82
• 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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
• SMILES: CN(C)CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CC(C)(C)c1ccc([I+]c2ccccc2)cc1.CN(C)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC12CC3CC(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.c1ccc([S+](c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C25H28NOS.C23H24NO2S.C21H22NOS.C18H23IN.C14H17F5O5S.C13H18F2O4S.C12H17F6NO5S2.C12H16F2O5S/c1-4-10-23(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;1-24(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;1-22(2)17-23-18-13-15-21(16-14-18)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-18(2,14-20(3)4)15-10-12-17(13-11-15)19-16-8-6-5-7-9-16;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;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;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11/h1-2,4-7,10-17H,3,8-9,18-21H2;3-16H,17-18H2,1-2H3;3-16H,17H2,1-2H3;5-13H,14H2,1-4H3;7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);7-9H,1-6H2,(H,16,17,18)/q4*+1;;;;/p-4
• InChIKey: NMEHNAWNAWGSOS-UHFFFAOYSA-J
• XLogP: 24.31
• TPSA: 393.57 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2926.23
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium (CID 165036705) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium is CN(C)CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CC(C)(C)c1ccc([I+]c2ccccc2)cc1.CN(C)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC12CC3CC(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.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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium?

The InChIKey is NMEHNAWNAWGSOS-UHFFFAOYSA-J. The full InChI is InChI=1S/C25H28NOS.C23H24NO2S.C21H22NOS.C18H23IN.C14H17F5O5S.C13H18F2O4S.C12H17F6NO5S2.C12H16F2O5S/c1-4-10-23(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;1-24(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;1-22(2)17-23-18-13-15-21(16-14-18)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-18(2,14-20(3)4)15-10-12-17(13-11-15)19-16-8-6-5-7-9-16;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;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;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11/h1-2,4-7,10-17H,3,8-9,18-21H2;3-16H,17-18H2,1-2H3;3-16H,17H2,1-2H3;5-13H,14H2,1-4H3;7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);7-9H,1-6H2,(H,16,17,18)/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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium has a molecular weight of 2926.23 g/mol, XLogP of 24.31, 41 rotatable bonds, 0 hydrogen bond donors, and 27 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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium is sourced from PubChem (CID 165036705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).