3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)

C137H154F23N9O26S13 — CID 159449996

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium) (PubChem CID 159449996) has the molecular formula C137H154F23N9O26S13 and a molecular weight of 3196.60 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium).

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)
• PubChem CID: 159449996
• Molecular Formula: C137H154F23N9O26S13
• Molecular Weight: 3196.60 g/mol
• Exact Mass: 3193.70
• 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)
• SMILES: CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1.O=C(OCC12CC3CC(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(CCN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H32NO2S.C25H28NS.2C18H15S.C13H18F2O5S.C12H16F6N3O8S3.C12H17F6NO5S2.C11H15F9N3O6S3/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-4-10-23(11-5-1)27(24-12-6-2-7-13-24)25-16-14-22(15-17-25)18-21-26-19-8-3-9-20-26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;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;1-30(24,25)21-31(26,27)10(17,18)9(15,16)11(19,20)32(28,29)23-6-4-22(5-7-23)3-2-8(12,13)14/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;1-2,4-7,10-17H,3,8-9,18-21H2;2*1-15H;8-10H,1-7H2,(H,17,18,19);8H,2-7H2,1H3;8-9H,1-7H2,(H,22,23,24);2-7H2,1H3/q4*+1;;-1;;-1/p-2
• InChIKey: LTGCYEXSXDSKBC-UHFFFAOYSA-L
• XLogP: 26.47
• TPSA: 483.16 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3196.60
LogP ≤ 5	26.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)?

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium) (CID 159449996) 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium).

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)?

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium) is CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(CCC(F)(F)F)CC1.O=C(OCC12CC3CC(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(CCN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)?

The InChIKey is LTGCYEXSXDSKBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H32NO2S.C25H28NS.2C18H15S.C13H18F2O5S.C12H16F6N3O8S3.C12H17F6NO5S2.C11H15F9N3O6S3/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-4-10-23(11-5-1)27(24-12-6-2-7-13-24)25-16-14-22(15-17-25)18-21-26-19-8-3-9-20-26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22;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;1-30(24,25)21-31(26,27)10(17,18)9(15,16)11(19,20)32(28,29)23-6-4-22(5-7-23)3-2-8(12,13)14/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;1-2,4-7,10-17H,3,8-9,18-21H2;2*1-15H;8-10H,1-7H2,(H,17,18,19);8H,2-7H2,1H3;8-9H,1-7H2,(H,22,23,24);2-7H2,1H3/q4*+1;;-1;;-1/p-2.

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium)?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium) has a molecular weight of 3196.60 g/mol, XLogP of 26.47, 46 rotatable bonds, 0 hydrogen bond donors, and 30 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-(2-piperidin-1-ylethyl)phenyl]sulfanium;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;bis(triphenylsulfanium) is sourced from PubChem (CID 159449996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).