3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C108H151F17N4O19S9 — CID 157485595

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 157485595) has the molecular formula C108H151F17N4O19S9 and a molecular weight of 2420.97 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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
• PubChem CID: 157485595
• Molecular Formula: C108H151F17N4O19S9
• Molecular Weight: 2420.97 g/mol
• Exact Mass: 2418.82
• 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;3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
• SMILES: CC(C)(C)C1CCC(Oc2cc(OC3CCC(C(C)(C)C)CC3)c3ccccc3c2[S+]2CCCC2)CC1.Cc1cc(OCCC2CCCCC2)c2ccccc2c1[S+]1CC(C)C(C)C1.O=C1CCN(C(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)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)N1CCCC2CCCCC21.c1cc([S+]2CCCC2)ccc1CC1CCCCC1
• InChI: InChI=1S/C34H51O2S.C25H35OS.C17H25S.2C12H17F6NO5S2.C8H8F5N2O6S2/c1-33(2,3)24-13-17-26(18-14-24)35-30-23-31(36-27-19-15-25(16-20-27)34(4,5)6)32(37-21-9-10-22-37)29-12-8-7-11-28(29)30;1-18-15-24(26-14-13-21-9-5-4-6-10-21)22-11-7-8-12-23(22)25(18)27-16-19(2)20(3)17-27;1-2-6-15(7-3-1)14-16-8-10-17(11-9-16)18-12-4-5-13-18;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-7-3-5-8-4-1-2-6-9(8)19;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;9-7(10,6(17)15-3-1-5(16)2-4-15)22(18,19)14-23(20,21)8(11,12)13/h7-8,11-12,23-27H,9-10,13-22H2,1-6H3;7-8,11-12,15,19-21H,4-6,9-10,13-14,16-17H2,1-3H3;8-11,15H,1-7,12-14H2;2*8-9H,1-7H2,(H,22,23,24);1-4H2/q3*+1;;;-1/p-2
• InChIKey: BWRFVCPPZBGALQ-UHFFFAOYSA-L
• XLogP: 25.77
• TPSA: 336.61 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.97
LogP ≤ 5	25.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 157485595) 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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CC(C)(C)C1CCC(Oc2cc(OC3CCC(C(C)(C)C)CC3)c3ccccc3c2[S+]2CCCC2)CC1.Cc1cc(OCCC2CCCCC2)c2ccccc2c1[S+]1CC(C)C(C)C1.O=C1CCN(C(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)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)N1CCCC2CCCCC21.c1cc([S+]2CCCC2)ccc1CC1CCCCC1.

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

The InChIKey is BWRFVCPPZBGALQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H51O2S.C25H35OS.C17H25S.2C12H17F6NO5S2.C8H8F5N2O6S2/c1-33(2,3)24-13-17-26(18-14-24)35-30-23-31(36-27-19-15-25(16-20-27)34(4,5)6)32(37-21-9-10-22-37)29-12-8-7-11-28(29)30;1-18-15-24(26-14-13-21-9-5-4-6-10-21)22-11-7-8-12-23(22)25(18)27-16-19(2)20(3)17-27;1-2-6-15(7-3-1)14-16-8-10-17(11-9-16)18-12-4-5-13-18;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-7-3-5-8-4-1-2-6-9(8)19;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;9-7(10,6(17)15-3-1-5(16)2-4-15)22(18,19)14-23(20,21)8(11,12)13/h7-8,11-12,23-27H,9-10,13-22H2,1-6H3;7-8,11-12,15,19-21H,4-6,9-10,13-14,16-17H2,1-3H3;8-11,15H,1-7,12-14H2;2*8-9H,1-7H2,(H,22,23,24);1-4H2/q3*+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;3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 2420.97 g/mol, XLogP of 25.77, 27 rotatable bonds, 0 hydrogen bond donors, and 19 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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[2,4-bis[(4-tert-butylcyclohexyl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;[1,1-difluoro-2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 157485595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).