4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium

C186H223F14NO30S7 — CID 159305396

About 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium

4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium (PubChem CID 159305396) has the molecular formula C186H223F14NO30S7 and a molecular weight of 3443.25 g/mol. Its IUPAC name is 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium.

Molecular Properties

• Compound Name: 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium
• PubChem CID: 159305396
• Molecular Formula: C186H223F14NO30S7
• Molecular Weight: 3443.25 g/mol
• Exact Mass: 3440.38
• IUPAC Name: 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium
• SMILES: CCC(C)(C)C(=O)OC(C)OCC(C)(C)C.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)(C)C.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(C(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c(F)c2F)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H12F3S.2C18H15S.C17H13F7NO5S2.C17H18O4S.C17H32O3.C16H14F4O4S.C16H30O3.C14H20O4.C13H26O3.C12H16O3.C10H14O/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)30-15-11(18)13(20)16(14(21)12(15)19)31(26,27)25-32(28,29)17(22,23)24;1-3-12(2)13-4-6-14(7-5-13)17(18)15-8-10-16(11-9-15)22(19,20)21;1-7-17(5,6)14(18)20-15(16(2,3)4)19-13-11-9-8-10-12-13;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-6-16(4,5)15(17)19-14(12(2)3)18-13-10-8-7-9-11-13;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-8-13(6,7)11(14)16-10(2)15-9-12(3,4)5;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h1-12H;2*1-15H;4-8H,3H2,1-2H3;4-12H,3H2,1-2H3,(H,19,20,21);13,15H,7-12H2,1-6H3;4-8H,3H2,1-2H3,(H,21,22,23);12-14H,6-11H2,1-5H3;7-11H,4-6H2,1-3H3;10H,8-9H2,1-7H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q3*+1;-1;;;;;;;;/p-2
• InChIKey: LBVXDQOXWMFIGU-UHFFFAOYSA-L
• XLogP: 47.93
• TPSA: 458.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 50
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3443.25
LogP ≤ 5	47.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium?

The IUPAC name of 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium (CID 159305396) is 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium.

What is the SMILES notation for 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium?

The canonical SMILES for 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium is CCC(C)(C)C(=O)OC(C)OCC(C)(C)C.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)(C)C.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(C(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c(F)c2F)cc1.CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium?

The InChIKey is LBVXDQOXWMFIGU-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H12F3S.2C18H15S.C17H13F7NO5S2.C17H18O4S.C17H32O3.C16H14F4O4S.C16H30O3.C14H20O4.C13H26O3.C12H16O3.C10H14O/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)30-15-11(18)13(20)16(14(21)12(15)19)31(26,27)25-32(28,29)17(22,23)24;1-3-12(2)13-4-6-14(7-5-13)17(18)15-8-10-16(11-9-15)22(19,20)21;1-7-17(5,6)14(18)20-15(16(2,3)4)19-13-11-9-8-10-12-13;1-3-8(2)9-4-6-10(7-5-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-6-16(4,5)15(17)19-14(12(2)3)18-13-10-8-7-9-11-13;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-8-13(6,7)11(14)16-10(2)15-9-12(3,4)5;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h1-12H;2*1-15H;4-8H,3H2,1-2H3;4-12H,3H2,1-2H3,(H,19,20,21);13,15H,7-12H2,1-6H3;4-8H,3H2,1-2H3,(H,21,22,23);12-14H,6-11H2,1-5H3;7-11H,4-6H2,1-3H3;10H,8-9H2,1-7H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q3*+1;-1;;;;;;;;/p-2.

What are the key properties of 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium?

4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium has a molecular weight of 3443.25 g/mol, XLogP of 47.93, 50 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butan-2-ylbenzoyl)benzenesulfonate;4-butan-2-ylphenol;4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;[4-(4-butan-2-ylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2-methylpropyl) 2,2-dimethylbutanoate;1-(2,2-dimethylpropoxy)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium);tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 159305396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).