bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

C119H133F16N5O23S8 — CID 157165066

About bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (PubChem CID 157165066) has the molecular formula C119H133F16N5O23S8 and a molecular weight of 2561.89 g/mol. Its IUPAC name is bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

Molecular Properties

• Compound Name: bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
• PubChem CID: 157165066
• Molecular Formula: C119H133F16N5O23S8
• Molecular Weight: 2561.89 g/mol
• Exact Mass: 2559.69
• IUPAC Name: bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
• SMILES: CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(C)CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CN1CCOCC1)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)OCc1ccc2ccccc2c1
• InChI: InChI=1S/C28H32NO4S.C28H32NO2S.C26H28NO3S.C13H10F4O4S.2C12H17F6NO5S2/c1-4-32-27(30)19-29(3)20-28(31)33-21-22(2)23-15-17-26(18-16-23)34(24-11-7-5-8-12-24)25-13-9-6-10-14-25;1-23(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;28-26(21-27-16-19-29-20-17-27)30-18-15-22-11-13-25(14-12-22)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*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/h5-18,22H,4,19-21H2,1-3H3;2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;1-14H,15-21H2;1-7H,8H2,(H,18,19,20);2*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
• InChIKey: AMURZGIDSLAOQW-UHFFFAOYSA-K
• XLogP: 22.51
• TPSA: 379.74 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2561.89
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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 bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

The IUPAC name of bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (CID 157165066) is bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

What is the SMILES notation for bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

The canonical SMILES for bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(C)CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CN1CCOCC1)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)OCc1ccc2ccccc2c1.

What is the InChIKey of bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

The InChIKey is AMURZGIDSLAOQW-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H32NO4S.C28H32NO2S.C26H28NO3S.C13H10F4O4S.2C12H17F6NO5S2/c1-4-32-27(30)19-29(3)20-28(31)33-21-22(2)23-15-17-26(18-16-23)34(24-11-7-5-8-12-24)25-13-9-6-10-14-25;1-23(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;28-26(21-27-16-19-29-20-17-27)30-18-15-22-11-13-25(14-12-22)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*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/h5-18,22H,4,19-21H2,1-3H3;2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;1-14H,15-21H2;1-7H,8H2,(H,18,19,20);2*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3.

What are the key properties of bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate has a molecular weight of 2561.89 g/mol, XLogP of 22.51, 42 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is sourced from PubChem (CID 157165066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).