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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate

C149H214F22N6O36S16 — CID 159380652

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate (PubChem CID 159380652) has the molecular formula C149H214F22N6O36S16 and a molecular weight of 3596.38 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate.

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate
• PubChem CID: 159380652
• Molecular Formula: C149H214F22N6O36S16
• Molecular Weight: 3596.38 g/mol
• Exact Mass: 3593.03
• 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate
• SMILES: CC(C)(C(=O)C1CCCCC1)[S+]1CCOCC1.CC(C)Cc1ccc(C(=O)C(C2CCCCC2)[S+]2CCOCC2)cc1.CC(C)c1ccc(C(=O)C(C)(C)[S+]2CCN(S(=O)(=O)C3CCCCC3)CC2)cc1.CC(C)c1ccc(C(=O)C(C)[S+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(c1ccc(C2CCCCC2)cc1)C1([S+]2CCOCC2)CCCCC1.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.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C23H36NO3S2.C23H33O2S.C22H28NO3S2.C22H33O2S.C14H25O2S.C13H18F2O5S.2C12H17F6NO5S2.C6H11F2NO5S2.C2F6NO4S2/c1-18(2)19-10-12-20(13-11-19)22(25)23(3,4)28-16-14-24(15-17-28)29(26,27)21-8-6-5-7-9-21;24-22(21-11-9-20(10-12-21)19-7-3-1-4-8-19)23(13-5-2-6-14-23)26-17-15-25-16-18-26;1-17(2)19-9-11-20(12-10-19)22(24)18(3)27-15-13-23(14-16-27)28(25,26)21-7-5-4-6-8-21;1-17(2)16-18-8-10-19(11-9-18)21(23)22(20-6-4-3-5-7-20)25-14-12-24-13-15-25;1-14(2,17-10-8-16-9-11-17)13(15)12-6-4-3-5-7-12;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;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-13,18,21H,5-9,14-17H2,1-4H3;9-12,19H,1-8,13-18H2;4-12,17-18H,13-16H2,1-3H3;8-11,17,20,22H,3-7,12-16H2,1-2H3;12H,3-11H2,1-2H3;8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24);1-5H2,(H,12,13,14);/q5*+1;;;;;-1/p-4
• InChIKey: LKVZULYCAQVTJC-UHFFFAOYSA-J
• XLogP: 27.80
• TPSA: 637.42 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3596.38
LogP ≤ 5	27.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate?

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate (CID 159380652) 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate.

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate?

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate is CC(C)(C(=O)C1CCCCC1)[S+]1CCOCC1.CC(C)Cc1ccc(C(=O)C(C2CCCCC2)[S+]2CCOCC2)cc1.CC(C)c1ccc(C(=O)C(C)(C)[S+]2CCN(S(=O)(=O)C3CCCCC3)CC2)cc1.CC(C)c1ccc(C(=O)C(C)[S+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(c1ccc(C2CCCCC2)cc1)C1([S+]2CCOCC2)CCCCC1.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.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCCCC1.

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate?

The InChIKey is LKVZULYCAQVTJC-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H36NO3S2.C23H33O2S.C22H28NO3S2.C22H33O2S.C14H25O2S.C13H18F2O5S.2C12H17F6NO5S2.C6H11F2NO5S2.C2F6NO4S2/c1-18(2)19-10-12-20(13-11-19)22(25)23(3,4)28-16-14-24(15-17-28)29(26,27)21-8-6-5-7-9-21;24-22(21-11-9-20(10-12-21)19-7-3-1-4-8-19)23(13-5-2-6-14-23)26-17-15-25-16-18-26;1-17(2)19-9-11-20(12-10-19)22(24)18(3)27-15-13-23(14-16-27)28(25,26)21-7-5-4-6-8-21;1-17(2)16-18-8-10-19(11-9-18)21(23)22(20-6-4-3-5-7-20)25-14-12-24-13-15-25;1-14(2,17-10-8-16-9-11-17)13(15)12-6-4-3-5-7-12;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;7-6(8,16(12,13)14)15(10,11)9-4-2-1-3-5-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-13,18,21H,5-9,14-17H2,1-4H3;9-12,19H,1-8,13-18H2;4-12,17-18H,13-16H2,1-3H3;8-11,17,20,22H,3-7,12-16H2,1-2H3;12H,3-11H2,1-2H3;8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24);1-5H2,(H,12,13,14);/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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate?

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate has a molecular weight of 3596.38 g/mol, XLogP of 27.80, 44 rotatable bonds, 0 hydrogen bond donors, and 36 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-[4-(benzenesulfonyl)thiomorpholin-1-ium-1-yl]-1-(4-propan-2-ylphenyl)propan-1-one;bis(trifluoromethylsulfonyl)azanide;1-cyclohexyl-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;2-cyclohexyl-1-[4-(2-methylpropyl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone;(4-cyclohexylphenyl)-[1-(1,4-oxathian-4-ium-4-yl)cyclohexyl]methanone;2-(4-cyclohexylsulfonylthiomorpholin-1-ium-1-yl)-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one;difluoro(piperidin-1-ylsulfonyl)methanesulfonate is sourced from PubChem (CID 159380652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).