[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)

C114H126F24N2O27S11 — CID 158664133

About [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)

[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium) (PubChem CID 158664133) has the molecular formula C114H126F24N2O27S11 and a molecular weight of 2764.94 g/mol. Its IUPAC name is [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium).

Molecular Properties

• Compound Name: [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)
• PubChem CID: 158664133
• Molecular Formula: C114H126F24N2O27S11
• Molecular Weight: 2764.94 g/mol
• Exact Mass: 2762.51
• IUPAC Name: [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)
• SMILES: C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOC(=O)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)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])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.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H17OS.C19H19F9NO11S3.2C19H17S.C17H20F6O8S2.C14H13F9NO7S3.6CH4/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;1-4-15(2,3)14(31)39-10-9-38-13(30)11-5-7-12(8-6-11)40-43(36,37)18(24,25)16(20,21)17(22,23)41(32,33)29-42(34,35)19(26,27)28;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-14(2,3)13(24)30-10-9-11-5-7-12(8-6-11)31-33(28,29)17(22,23)15(18,19)16(20,21)32(25,26)27;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;;;;;;/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3;2*2-15H,1H3;5-8H,4,9-10H2,1-3H3,(H,25,26,27);4-8H,3H2,1-2H3;6*1H4/q+1;-1;2*+1;;-1;;;;;;/p-1
• InChIKey: IDDFYDMWCUNEMQ-UHFFFAOYSA-M
• XLogP: 30.73
• TPSA: 451.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2764.94
LogP ≤ 5	30.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)?

The IUPAC name of [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium) (CID 158664133) is [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium).

What is the SMILES notation for [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)?

The canonical SMILES for [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium) is C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOC(=O)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)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])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.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)?

The InChIKey is IDDFYDMWCUNEMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17OS.C19H19F9NO11S3.2C19H17S.C17H20F6O8S2.C14H13F9NO7S3.6CH4/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;1-4-15(2,3)14(31)39-10-9-38-13(30)11-5-7-12(8-6-11)40-43(36,37)18(24,25)16(20,21)17(22,23)41(32,33)29-42(34,35)19(26,27)28;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-14(2,3)13(24)30-10-9-11-5-7-12(8-6-11)31-33(28,29)17(22,23)15(18,19)16(20,21)32(25,26)27;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;;;;;;/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3;2*2-15H,1H3;5-8H,4,9-10H2,1-3H3,(H,25,26,27);4-8H,3H2,1-2H3;6*1H4/q+1;-1;2*+1;;-1;;;;;;/p-1.

What are the key properties of [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)?

[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium) has a molecular weight of 2764.94 g/mol, XLogP of 30.73, 44 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium) is sourced from PubChem (CID 158664133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).