3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium

C107H146F9NO22S3 — CID 159592653

About 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium

3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159592653) has the molecular formula C107H146F9NO22S3 and a molecular weight of 2065.51 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 159592653
• Molecular Formula: C107H146F9NO22S3
• Molecular Weight: 2065.51 g/mol
• Exact Mass: 2063.94
• IUPAC Name: 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1O)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(O)C(F)(F)F.CCC(C)c1ccc(C(=O)OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H30O2.C18H15S.C17H21NO6.C16H26O3.C14H26O2.C13H14F6O6S2.C9H15F3O3/c1-5-15(2)16-11-13-17(14-12-16)19(21)22-20(3,4)18-9-7-6-8-10-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-15(2,3)14(18)19-16-8-10-5-11(9-16)7-12(6-10)13(16)17;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-4-8(2,3)7(14)15-5-6(13)9(10,11)12/h11-15,18H,5-10H2,1-4H3;1-15H;9-10,12-13H,4-7H2,1-3H3;10-13,17H,4-9H2,1-3H3;5-11H2,1-4H3;4-8H,3H2,1-2H3,(H,20,21,22);6,13H,4-5H2,1-3H3/q;+1;;;;;/p-1
• InChIKey: MKKYJPRLUIUSQB-UHFFFAOYSA-M
• XLogP: 24.00
• TPSA: 348.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.51
LogP ≤ 5	24.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159592653) is 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1O)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(O)C(F)(F)F.CCC(C)c1ccc(C(=O)OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is MKKYJPRLUIUSQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H30O2.C18H15S.C17H21NO6.C16H26O3.C14H26O2.C13H14F6O6S2.C9H15F3O3/c1-5-15(2)16-11-13-17(14-12-16)19(21)22-20(3,4)18-9-7-6-8-10-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-15(2,3)14(18)19-16-8-10-5-11(9-16)7-12(6-10)13(16)17;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-4-8(2,3)7(14)15-5-6(13)9(10,11)12/h11-15,18H,5-10H2,1-4H3;1-15H;9-10,12-13H,4-7H2,1-3H3;10-13,17H,4-9H2,1-3H3;5-11H2,1-4H3;4-8H,3H2,1-2H3,(H,20,21,22);6,13H,4-5H2,1-3H3/q;+1;;;;;/p-1.

What are the key properties of 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium?

3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2065.51 g/mol, XLogP of 24.00, 32 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(2-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxypropyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159592653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).