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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one

C161H198F18N2O40S13 — CID 159743850

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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one (PubChem CID 159743850) has the molecular formula C161H198F18N2O40S13 and a molecular weight of 3560.16 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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one
• PubChem CID: 159743850
• Molecular Formula: C161H198F18N2O40S13
• Molecular Weight: 3560.16 g/mol
• Exact Mass: 3556.96
• 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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one
• SMILES: CC(C(=O)c1ccc2sc3ccccc3c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)CCO2)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)CCO2)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c2c1)[S+]1CCOCC1.CC(C)C(C(=O)c1ccc(-c2ccccc2)cc1)[S+]1CCOCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.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/C22H25O3S.C21H25O2S.C19H19O2S2.2C18H25O3S.2C13H16F2O6S.C13H18F2O5S.2C12H17F6NO5S2/c1-22(2,3)21(26-12-10-24-11-13-26)20(23)15-8-9-19-17(14-15)16-6-4-5-7-18(16)25-19;1-16(2)21(24-14-12-23-13-15-24)20(22)19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-13(23-10-8-21-9-11-23)19(20)14-6-7-18-16(12-14)15-4-2-3-5-17(15)22-18;2*1-18(2,3)17(22-10-8-20-9-11-22)16(19)14-4-5-15-13(12-14)6-7-21-15;2*14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)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/h4-9,14,21H,10-13H2,1-3H3;3-11,16,21H,12-15H2,1-2H3;2-7,12-13H,8-11H2,1H3;2*4-5,12,17H,6-11H2,1-3H3;2*7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24)/q5*+1;;;;;/p-5
• InChIKey: NCULDZUAUHEIPG-UHFFFAOYSA-I
• XLogP: 27.45
• TPSA: 636.90 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 39
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3560.16
LogP ≤ 5	27.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

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);2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one (CID 159743850) 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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one is CC(C(=O)c1ccc2sc3ccccc3c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)CCO2)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)CCO2)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c2c1)[S+]1CCOCC1.CC(C)C(C(=O)c1ccc(-c2ccccc2)cc1)[S+]1CCOCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one?

The InChIKey is NCULDZUAUHEIPG-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H25O3S.C21H25O2S.C19H19O2S2.2C18H25O3S.2C13H16F2O6S.C13H18F2O5S.2C12H17F6NO5S2/c1-22(2,3)21(26-12-10-24-11-13-26)20(23)15-8-9-19-17(14-15)16-6-4-5-7-18(16)25-19;1-16(2)21(24-14-12-23-13-15-24)20(22)19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-13(23-10-8-21-9-11-23)19(20)14-6-7-18-16(12-14)15-4-2-3-5-17(15)22-18;2*1-18(2,3)17(22-10-8-20-9-11-22)16(19)14-4-5-15-13(12-14)6-7-21-15;2*14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)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/h4-9,14,21H,10-13H2,1-3H3;3-11,16,21H,12-15H2,1-2H3;2-7,12-13H,8-11H2,1H3;2*4-5,12,17H,6-11H2,1-3H3;2*7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24)/q5*+1;;;;;/p-5.

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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one has a molecular weight of 3560.16 g/mol, XLogP of 27.45, 39 rotatable bonds, 0 hydrogen bond donors, and 41 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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-dibenzothiophen-2-yl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;bis(1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate);bis(1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);3-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylphenyl)butan-1-one is sourced from PubChem (CID 159743850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).