3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one

C154H204F17NO37S11 — CID 159764609

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one (PubChem CID 159764609) has the molecular formula C154H204F17NO37S11 and a molecular weight of 3337.00 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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one
• PubChem CID: 159764609
• Molecular Formula: C154H204F17NO37S11
• Molecular Weight: 3337.00 g/mol
• Exact Mass: 3334.08
• 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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one
• SMILES: CC(C(=O)c1ccc(-c2ccccc2)cc1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCOCC1.Cc1cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc(C)c1O.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OC(C(F)(F)F)C(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(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC1CCCCC1)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/C22H27O3S.C19H21O2S.C18H26O3S.2C17H25O2S.C14H17F5O5S.2C13H18F2O5S.C12H17F6NO5S2.C9H14F2O5S/c1-22(2,3)21(26-15-13-24-14-16-26)20(23)17-9-11-19(12-10-17)25-18-7-5-4-6-8-18;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;1-12-10-14(11-13(2)15(12)19)16(20)17(18(3,4)5)22-8-6-21-7-9-22;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*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;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7/h4-12,21H,13-16H2,1-3H3;2-10,15H,11-14H2,1H3;10-11,17H,6-9H2,1-5H3;2*5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);7H,1-6H2,(H,13,14,15)/q2*+1;;2*+1;;;;;/p-4
• InChIKey: NFILCPMQPNIYEM-UHFFFAOYSA-J
• XLogP: 28.06
• TPSA: 589.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 39
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3337.00
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one (CID 159764609) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one is CC(C(=O)c1ccc(-c2ccccc2)cc1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCOCC1.Cc1cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc(C)c1O.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OC(C(F)(F)F)C(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(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC1CCCCC1)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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one?

The InChIKey is NFILCPMQPNIYEM-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H27O3S.C19H21O2S.C18H26O3S.2C17H25O2S.C14H17F5O5S.2C13H18F2O5S.C12H17F6NO5S2.C9H14F2O5S/c1-22(2,3)21(26-15-13-24-14-16-26)20(23)17-9-11-19(12-10-17)25-18-7-5-4-6-8-18;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;1-12-10-14(11-13(2)15(12)19)16(20)17(18(3,4)5)22-8-6-21-7-9-22;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*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;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7/h4-12,21H,13-16H2,1-3H3;2-10,15H,11-14H2,1H3;10-11,17H,6-9H2,1-5H3;2*5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);7H,1-6H2,(H,13,14,15)/q2*+1;;2*+1;;;;;/p-4.

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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one has a molecular weight of 3337.00 g/mol, XLogP of 28.06, 39 rotatable bonds, 1 hydrogen bond donors, and 37 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;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-hydroxy-3,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 159764609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).