1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one

C108H136F10NO28S6- — CID 159013555

About 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one

1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one (PubChem CID 159013555) has the molecular formula C108H136F10NO28S6- and a molecular weight of 2278.64 g/mol. Its IUPAC name is 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
• PubChem CID: 159013555
• Molecular Formula: C108H136F10NO28S6-
• Molecular Weight: 2278.64 g/mol
• Exact Mass: 2276.74
• IUPAC Name: 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
• SMILES: CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)c1ccc(O)c(C(=O)CO)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)CCCSc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
• InChI: InChI=1S/C23H24F6O8S3.C18H18F4O7S2.C17H21NO6.C14H26O2.C14H19OS.C12H16O3.C10H14O/c1-3-15(2)16-6-8-17(9-7-16)36-20(30)5-4-14-38-19-12-10-18(11-13-19)37-40(34,35)23(28,29)21(24,25)22(26,27)39(31,32)33;1-3-10(2)11-4-6-12(7-5-11)29-30(23,24)9-8-28-17-13(19)15(21)18(31(25,26)27)16(22)14(17)20;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;1-5-11(2)13(15)16-14(3,4)12-9-7-6-8-10-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-3-8(2)9-4-5-11(14)10(6-9)12(15)7-13;1-3-8(2)9-4-6-10(11)7-5-9/h6-13,15H,3-5,14H2,1-2H3,(H,31,32,33);4-7,10H,3,8-9H2,1-2H3,(H,25,26,27);9-10,12-13H,4-7H2,1-3H3;11-12H,5-10H2,1-4H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-6,8,13-14H,3,7H2,1-2H3;4-8,11H,3H2,1-2H3/q;;;;+1;;/p-2
• InChIKey: JSUKKJUXQLZVHE-UHFFFAOYSA-L
• XLogP: 22.53
• TPSA: 460.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2278.64
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The IUPAC name of 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one (CID 159013555) is 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one.

What is the SMILES notation for 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The canonical SMILES for 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one is CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)c1ccc(O)c(C(=O)CO)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)CCCSc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.

What is the InChIKey of 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The InChIKey is JSUKKJUXQLZVHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H24F6O8S3.C18H18F4O7S2.C17H21NO6.C14H26O2.C14H19OS.C12H16O3.C10H14O/c1-3-15(2)16-6-8-17(9-7-16)36-20(30)5-4-14-38-19-12-10-18(11-13-19)37-40(34,35)23(28,29)21(24,25)22(26,27)39(31,32)33;1-3-10(2)11-4-6-12(7-5-11)29-30(23,24)9-8-28-17-13(19)15(21)18(31(25,26)27)16(22)14(17)20;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;1-5-11(2)13(15)16-14(3,4)12-9-7-6-8-10-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-3-8(2)9-4-5-11(14)10(6-9)12(15)7-13;1-3-8(2)9-4-6-10(11)7-5-9/h6-13,15H,3-5,14H2,1-2H3,(H,31,32,33);4-7,10H,3,8-9H2,1-2H3,(H,25,26,27);9-10,12-13H,4-7H2,1-3H3;11-12H,5-10H2,1-4H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-6,8,13-14H,3,7H2,1-2H3;4-8,11H,3H2,1-2H3/q;;;;+1;;/p-2.

What are the key properties of 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one has a molecular weight of 2278.64 g/mol, XLogP of 22.53, 41 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-butan-2-yl-2-hydroxyphenyl)-2-hydroxyethanone;4-butan-2-ylphenol;3-[4-[4-(4-butan-2-ylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[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 2-methylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 159013555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).