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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one

C140H194F22N6O33S13 — CID 158565536

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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one (PubChem CID 158565536) has the molecular formula C140H194F22N6O33S13 and a molecular weight of 3323.93 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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
• PubChem CID: 158565536
• Molecular Formula: C140H194F22N6O33S13
• Molecular Weight: 3323.93 g/mol
• Exact Mass: 3320.97
• 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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
• SMILES: CC(=O)N1CC[S+](C(C)(C)C(=O)c2ccc(C)cc2)CC1.CC(=O)N1CC[S+](C(C)C(=O)c2ccccc2)CC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C)Cc1ccc(C(=O)C(C)[S+]2CCOCC2)cc1.CCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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/C20H29O2S.C19H29O2S.C17H24NO2S.C17H25O2S.C15H20NO2S.C13H19F2NO4S.C13H18F2O5S.2C12H17F6NO5S2.C2F6NO4S2/c1-20(2,23-14-12-22-13-15-23)19(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-6-18(2,3)16-9-7-15(8-10-16)17(20)19(4,5)22-13-11-21-12-14-22;1-13-5-7-15(8-6-13)16(20)17(3,4)21-11-9-18(10-12-21)14(2)19;1-13(2)12-15-4-6-16(7-5-15)17(18)14(3)20-10-8-19-9-11-20;1-12(15(18)14-6-4-3-5-7-14)19-10-8-16(9-11-19)13(2)17;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-11,16H,3-7,12-15H2,1-2H3;7-10H,6,11-14H2,1-5H3;5-8H,9-12H2,1-4H3;4-7,13-14H,8-12H2,1-3H3;3-7,12H,8-11H2,1-2H3;8-10H,1-7H2,(H,16,17)(H,18,19,20);8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24);/q5*+1;;;;;-1/p-4
• InChIKey: HRKUGQAKLRZXQC-UHFFFAOYSA-J
• XLogP: 24.40
• TPSA: 595.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3323.93
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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 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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one (CID 158565536) 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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one is CC(=O)N1CC[S+](C(C)(C)C(=O)c2ccc(C)cc2)CC1.CC(=O)N1CC[S+](C(C)C(=O)c2ccccc2)CC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C)Cc1ccc(C(=O)C(C)[S+]2CCOCC2)cc1.CCC(C)(C)c1ccc(C(=O)C(C)(C)[S+]2CCOCC2)cc1.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

The InChIKey is HRKUGQAKLRZXQC-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H29O2S.C19H29O2S.C17H24NO2S.C17H25O2S.C15H20NO2S.C13H19F2NO4S.C13H18F2O5S.2C12H17F6NO5S2.C2F6NO4S2/c1-20(2,23-14-12-22-13-15-23)19(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-6-18(2,3)16-9-7-15(8-10-16)17(20)19(4,5)22-13-11-21-12-14-22;1-13-5-7-15(8-6-13)16(20)17(3,4)21-11-9-18(10-12-21)14(2)19;1-13(2)12-15-4-6-16(7-5-15)17(18)14(3)20-10-8-19-9-11-20;1-12(15(18)14-6-4-3-5-7-14)19-10-8-16(9-11-19)13(2)17;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-11,16H,3-7,12-15H2,1-2H3;7-10H,6,11-14H2,1-5H3;5-8H,9-12H2,1-4H3;4-7,13-14H,8-12H2,1-3H3;3-7,12H,8-11H2,1-2H3;8-10H,1-7H2,(H,16,17)(H,18,19,20);8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24);/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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one has a molecular weight of 3323.93 g/mol, XLogP of 24.40, 40 rotatable bonds, 1 hydrogen bond donors, and 33 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)-2-methyl-1-(4-methylphenyl)propan-1-one;2-(4-acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate;bis(trifluoromethylsulfonyl)azanide;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one is sourced from PubChem (CID 158565536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).