bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)

C128H160F16N2O31S10 — CID 158600598

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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) (PubChem CID 158600598) has the molecular formula C128H160F16N2O31S10 and a molecular weight of 2847.31 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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone).

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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)
• PubChem CID: 158600598
• Molecular Formula: C128H160F16N2O31S10
• Molecular Weight: 2847.31 g/mol
• Exact Mass: 2844.80
• 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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)
• SMILES: CC12CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(c1ccc(C2CCCCC2)cc1)C(c1ccccc1)[S+]1CCOCC1.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/C24H29O2S.2C19H21O2S.C17H25O2S.C13H18F2O6S.2C12H17F6NO5S2.C12H16F2O7S/c25-23(21-13-11-20(12-14-21)19-7-3-1-4-8-19)24(22-9-5-2-6-10-22)27-17-15-26-16-18-27;2*1-15-7-9-16(10-8-15)18(20)19(17-5-3-2-4-6-17)22-13-11-21-12-14-22;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*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;1-9(2)10(3)4-5-11(9,21-7(10)15)8(16)20-6-12(13,14)22(17,18)19/h2,5-6,9-14,19,24H,1,3-4,7-8,15-18H2;2*2-10,19H,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;8-9,17H,1-7H2,(H,18,19,20);2*8-9H,1-7H2,(H,22,23,24);4-6H2,1-3H3,(H,17,18,19)/q4*+1;;;;/p-4
• InChIKey: HVOVBBZGEGEEJI-UHFFFAOYSA-J
• XLogP: 21.86
• TPSA: 507.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2847.31
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

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 bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)?

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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) (CID 158600598) 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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone).

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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)?

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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) is CC12CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(c1ccc(C2CCCCC2)cc1)C(c1ccccc1)[S+]1CCOCC1.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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)?

The InChIKey is HVOVBBZGEGEEJI-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H29O2S.2C19H21O2S.C17H25O2S.C13H18F2O6S.2C12H17F6NO5S2.C12H16F2O7S/c25-23(21-13-11-20(12-14-21)19-7-3-1-4-8-19)24(22-9-5-2-6-10-22)27-17-15-26-16-18-27;2*1-15-7-9-16(10-8-15)18(20)19(17-5-3-2-4-6-17)22-13-11-21-12-14-22;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*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;1-9(2)10(3)4-5-11(9,21-7(10)15)8(16)20-6-12(13,14)22(17,18)19/h2,5-6,9-14,19,24H,1,3-4,7-8,15-18H2;2*2-10,19H,11-14H2,1H3;5-8,16H,9-12H2,1-4H3;8-9,17H,1-7H2,(H,18,19,20);2*8-9H,1-7H2,(H,22,23,24);4-6H2,1-3H3,(H,17,18,19)/q4*+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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone)?

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) has a molecular weight of 2847.31 g/mol, XLogP of 21.86, 34 rotatable bonds, 1 hydrogen bond donors, and 31 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);1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone) is sourced from PubChem (CID 158600598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).