3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one

C162H235F14NO36S11 — CID 160930587

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one (PubChem CID 160930587) has the molecular formula C162H235F14NO36S11 and a molecular weight of 3391.34 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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one.

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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
• PubChem CID: 160930587
• Molecular Formula: C162H235F14NO36S11
• Molecular Weight: 3391.34 g/mol
• Exact Mass: 3388.33
• 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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
• SMILES: CCC(C(=O)c1cc(C(C)C)c(C)c(C(C)C)c1)[S+]1CCOCC1.Cc1c(C(C)C)cc(C(=O)C(C(C)C)[S+]2CCOCC2)cc1C(C)C.Cc1c(C(C)C)cc(C(=O)C(C)(C)[S+]2CCOCC2)cc1C(C)C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C22H35O2S.2C21H33O2S.2C17H25O2S.C13H18F2O6S.3C13H18F2O5S.C12H17F6NO5S2/c1-14(2)19-12-18(13-20(15(3)4)17(19)7)21(23)22(16(5)6)25-10-8-24-9-11-25;1-14(2)18-12-17(13-19(15(3)4)16(18)5)20(22)21(6,7)24-10-8-23-9-11-24;1-7-20(24-10-8-23-9-11-24)21(22)17-12-18(14(2)3)16(6)19(13-17)15(4)5;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;2*14-13(15,21(17,18)19)7-20-11(16)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;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/h12-16,22H,8-11H2,1-7H3;12-15H,8-11H2,1-7H3;12-15,20H,7-11H2,1-6H3;2*5-8,16H,9-12H2,1-4H3;8-9,17H,1-7H2,(H,18,19,20);3*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q5*+1;;;;;/p-5
• InChIKey: STFCXLRHSYRANN-UHFFFAOYSA-I
• XLogP: 30.13
• TPSA: 580.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3391.34
LogP ≤ 5	30.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one (CID 160930587) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one.

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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one is CCC(C(=O)c1cc(C(C)C)c(C)c(C(C)C)c1)[S+]1CCOCC1.Cc1c(C(C)C)cc(C(=O)C(C(C)C)[S+]2CCOCC2)cc1C(C)C.Cc1c(C(C)C)cc(C(=O)C(C)(C)[S+]2CCOCC2)cc1C(C)C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

The InChIKey is STFCXLRHSYRANN-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H35O2S.2C21H33O2S.2C17H25O2S.C13H18F2O6S.3C13H18F2O5S.C12H17F6NO5S2/c1-14(2)19-12-18(13-20(15(3)4)17(19)7)21(23)22(16(5)6)25-10-8-24-9-11-25;1-14(2)18-12-17(13-19(15(3)4)16(18)5)20(22)21(6,7)24-10-8-23-9-11-24;1-7-20(24-10-8-23-9-11-24)21(22)17-12-18(14(2)3)16(6)19(13-17)15(4)5;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;2*14-13(15,21(17,18)19)7-20-11(16)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;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/h12-16,22H,8-11H2,1-7H3;12-15H,8-11H2,1-7H3;12-15,20H,7-11H2,1-6H3;2*5-8,16H,9-12H2,1-4H3;8-9,17H,1-7H2,(H,18,19,20);3*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q5*+1;;;;;/p-5.

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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one has a molecular weight of 3391.34 g/mol, XLogP of 30.13, 44 rotatable bonds, 1 hydrogen bond donors, and 36 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;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)propan-1-one is sourced from PubChem (CID 160930587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).