bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium

C120H137F18N3O25S8 — CID 158696834

About bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium

bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium (PubChem CID 158696834) has the molecular formula C120H137F18N3O25S8 and a molecular weight of 2619.91 g/mol. Its IUPAC name is bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium
• PubChem CID: 158696834
• Molecular Formula: C120H137F18N3O25S8
• Molecular Weight: 2619.91 g/mol
• Exact Mass: 2617.70
• IUPAC Name: bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCOC(=O)C(C)CC.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H17OS.C18H20O2.C18H15S.C15H19NO4.2C14H13F9NO7S3.C13H24O2.C8H16O2/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;2*1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-6-10-8(9)7(3)5-2/h1-12,21H,13-14H2;5-13H,4H2,1-3H3;1-15H;8-11H,4-6H2,1-3H3;2*4-8H,3H2,1-2H3;5-10H2,1-4H3;7H,4-6H2,1-3H3/q+1;;+1;;2*-1
• InChIKey: IHAYHHGVDLJCTB-UHFFFAOYSA-N
• XLogP: 30.79
• TPSA: 427.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2619.91
LogP ≤ 5	30.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium?

The IUPAC name of bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium (CID 158696834) is bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium.

What is the SMILES notation for bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium?

The canonical SMILES for bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCOC(=O)C(C)CC.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium?

The InChIKey is IHAYHHGVDLJCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17OS.C18H20O2.C18H15S.C15H19NO4.2C14H13F9NO7S3.C13H24O2.C8H16O2/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;2*1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-6-10-8(9)7(3)5-2/h1-12,21H,13-14H2;5-13H,4H2,1-3H3;1-15H;8-11H,4-6H2,1-3H3;2*4-8H,3H2,1-2H3;5-10H2,1-4H3;7H,4-6H2,1-3H3/q+1;;+1;;2*-1;;.

What are the key properties of bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium?

bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium has a molecular weight of 2619.91 g/mol, XLogP of 30.79, 41 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;propyl 2-methylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158696834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).