bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one

C156H209F22N5O38S14 — CID 159878789

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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one (PubChem CID 159878789) has the molecular formula C156H209F22N5O38S14 and a molecular weight of 3629.28 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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one.

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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
• PubChem CID: 159878789
• Molecular Formula: C156H209F22N5O38S14
• Molecular Weight: 3629.28 g/mol
• Exact Mass: 3626.03
• 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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
• SMILES: CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C(=O)OCC12CC3CC(CC(C3)C1)C2)[S+]1CCN(S(=O)(=O)C2CCCCC2)CC1.CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C(=O)c1ccc(OCC2CCCCC2)cc1)[S+]1CCOCC1.CCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1.O=C(Oc1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.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
• InChI: InChI=1S/C24H40NO4S2.C23H30NO2S.C20H29O3S.C19H27O2S.C19H29O2S.C13H16F2O6S.2C12H17F6NO5S2.C12H8F2O5S.C2F6NO4S2/c1-18(23(26)29-17-24-14-19-11-20(15-24)13-21(12-19)16-24)30-9-7-25(8-10-30)31(27,28)22-5-3-2-4-6-22;1-16-10-11-20(19-9-7-6-8-18(16)19)21(26)22(23(3,4)5)27-14-12-24(13-15-27)17(2)25;1-16(24-13-11-22-12-14-24)20(21)18-7-9-19(10-8-18)23-15-17-5-3-2-4-6-17;1-15(22-13-11-21-12-14-22)19(20)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-6-18(2,3)16-9-7-15(8-10-16)17(20)19(4,5)22-13-11-21-12-14-22;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;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;13-12(14,20(16,17)18)11(15)19-10-6-5-8-3-1-2-4-9(8)7-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h18-22H,2-17H2,1H3;6-11,22H,12-15H2,1-5H3;7-10,16-17H,2-6,11-15H2,1H3;7-10,15-16H,2-6,11-14H2,1H3;7-10H,6,11-14H2,1-5H3;7-9H,1-6H2,(H,18,19,20);2*8-9H,1-7H2,(H,22,23,24);1-7H,(H,16,17,18);/q5*+1;;;;;-1/p-4
• InChIKey: NTGKMCFHIUWXGZ-UHFFFAOYSA-J
• XLogP: 28.15
• TPSA: 644.80 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 43
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3629.28
LogP ≤ 5	28.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one (CID 159878789) 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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one.

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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one is CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C(=O)OCC12CC3CC(CC(C3)C1)C2)[S+]1CCN(S(=O)(=O)C2CCCCC2)CC1.CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C(=O)c1ccc(OCC2CCCCC2)cc1)[S+]1CCOCC1.CCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1.O=C(Oc1ccc2ccccc2c1)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.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.

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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

The InChIKey is NTGKMCFHIUWXGZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H40NO4S2.C23H30NO2S.C20H29O3S.C19H27O2S.C19H29O2S.C13H16F2O6S.2C12H17F6NO5S2.C12H8F2O5S.C2F6NO4S2/c1-18(23(26)29-17-24-14-19-11-20(15-24)13-21(12-19)16-24)30-9-7-25(8-10-30)31(27,28)22-5-3-2-4-6-22;1-16-10-11-20(19-9-7-6-8-18(16)19)21(26)22(23(3,4)5)27-14-12-24(13-15-27)17(2)25;1-16(24-13-11-22-12-14-24)20(21)18-7-9-19(10-8-18)23-15-17-5-3-2-4-6-17;1-15(22-13-11-21-12-14-22)19(20)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-6-18(2,3)16-9-7-15(8-10-16)17(20)19(4,5)22-13-11-21-12-14-22;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;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;13-12(14,20(16,17)18)11(15)19-10-6-5-8-3-1-2-4-9(8)7-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h18-22H,2-17H2,1H3;6-11,22H,12-15H2,1-5H3;7-10,16-17H,2-6,11-15H2,1H3;7-10,15-16H,2-6,11-14H2,1H3;7-10H,6,11-14H2,1-5H3;7-9H,1-6H2,(H,18,19,20);2*8-9H,1-7H2,(H,22,23,24);1-7H,(H,16,17,18);/q5*+1;;;;;-1/p-4.

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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one has a molecular weight of 3629.28 g/mol, XLogP of 28.15, 43 rotatable bonds, 0 hydrogen bond donors, and 38 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);2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;1-adamantylmethyl 2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)propanoate;bis(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one is sourced from PubChem (CID 159878789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).