bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)

C113H150F20N4O26S12 — CID 159276852

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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) (PubChem CID 159276852) has the molecular formula C113H150F20N4O26S12 and a molecular weight of 2745.21 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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide).

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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
• PubChem CID: 159276852
• Molecular Formula: C113H150F20N4O26S12
• Molecular Weight: 2745.21 g/mol
• Exact Mass: 2742.69
• 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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
• SMILES: Cc1c(C(C)C)cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1C(C)C.Cc1c(C(C)C)cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1C(C)C.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.O=C(c1ccccc1)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.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
• InChI: InChI=1S/2C23H37O2S.C19H21O2S.C18H19O2S.2C12H17F6NO5S2.2C3H2F4NO4S2/c2*1-15(2)19-13-18(14-20(16(3)4)17(19)5)21(24)22(23(6,7)8)26-11-9-25-10-12-26;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;19-17(15-7-3-1-4-8-15)18(16-9-5-2-6-10-16)21-13-11-20-12-14-21;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;2*4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2*13-16,22H,9-12H2,1-8H3;2-10,19H,11-14H2,1H3;1-10,18H,11-14H2;2*8-9H,1-7H2,(H,22,23,24);2*1H2/q4*+1;;;2*-1/p-2
• InChIKey: KYKNARBPNYMMKL-UHFFFAOYSA-L
• XLogP: 22.71
• TPSA: 459.12 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2745.21
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) (CID 159276852) 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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide).

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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) is Cc1c(C(C)C)cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1C(C)C.Cc1c(C(C)C)cc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1C(C)C.Cc1ccc(C(=O)C(c2ccccc2)[S+]2CCOCC2)cc1.O=C(c1ccccc1)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.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.

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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

The InChIKey is KYKNARBPNYMMKL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H37O2S.C19H21O2S.C18H19O2S.2C12H17F6NO5S2.2C3H2F4NO4S2/c2*1-15(2)19-13-18(14-20(16(3)4)17(19)5)21(24)22(23(6,7)8)26-11-9-25-10-12-26;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;19-17(15-7-3-1-4-8-15)18(16-9-5-2-6-10-16)21-13-11-20-12-14-21;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;2*4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2*13-16,22H,9-12H2,1-8H3;2-10,19H,11-14H2,1H3;1-10,18H,11-14H2;2*8-9H,1-7H2,(H,22,23,24);2*1H2/q4*+1;;;2*-1/p-2.

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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)?

bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) has a molecular weight of 2745.21 g/mol, XLogP of 22.71, 28 rotatable bonds, 0 hydrogen bond donors, and 26 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);bis(3,3-dimethyl-1-[4-methyl-3,5-di(propan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)-2-phenylethanone;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;bis(4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide) is sourced from PubChem (CID 159276852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).