2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium

C132H167F12IO23S3 — CID 157257924

About 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium

2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium (PubChem CID 157257924) has the molecular formula C132H167F12IO23S3 and a molecular weight of 2572.85 g/mol. Its IUPAC name is 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium.

Molecular Properties

• Compound Name: 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium
• PubChem CID: 157257924
• Molecular Formula: C132H167F12IO23S3
• Molecular Weight: 2572.85 g/mol
• Exact Mass: 2570.99
• IUPAC Name: 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(OC(=O)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C23H32IO4.C20H17OS.C18H16F4O6S.C16H24O3.C15H28O2.C14H18F2O5S.2C13H17F3O/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-3-9(2)10-4-6-11(7-5-10)28-12(23)8-27-17-13(19)15(21)18(29(24,25)26)16(22)14(17)20;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;2*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h11-14,16-17H,5-10,15H2,1-4H3;1-12,21H,13-14H2;4-7,9H,3,8H2,1-2H3,(H,24,25,26);8-11H,7H2,1-6H3;12H,6-11H2,1-5H3;5-10H,4H2,1-3H3,(H,18,19,20);2*5-9,17H,4H2,1-3H3/q2*+1;;;;;;/p-2
• InChIKey: AXCLJWXDECVAIP-UHFFFAOYSA-L
• XLogP: 30.84
• TPSA: 335.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2572.85
LogP ≤ 5	30.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium?

The IUPAC name of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium (CID 157257924) is 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium.

What is the SMILES notation for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium?

The canonical SMILES for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium is CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)c1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(OC(=O)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium?

The InChIKey is AXCLJWXDECVAIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32IO4.C20H17OS.C18H16F4O6S.C16H24O3.C15H28O2.C14H18F2O5S.2C13H17F3O/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-3-9(2)10-4-6-11(7-5-10)28-12(23)8-27-17-13(19)15(21)18(29(24,25)26)16(22)14(17)20;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-9(2)11-5-7-12(8-6-11)13(17)21-10(3)14(15,16)22(18,19)20;2*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h11-14,16-17H,5-10,15H2,1-4H3;1-12,21H,13-14H2;4-7,9H,3,8H2,1-2H3,(H,24,25,26);8-11H,7H2,1-6H3;12H,6-11H2,1-5H3;5-10H,4H2,1-3H3,(H,18,19,20);2*5-9,17H,4H2,1-3H3/q2*+1;;;;;;/p-2.

What are the key properties of 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium?

2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium has a molecular weight of 2572.85 g/mol, XLogP of 30.84, 43 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium is sourced from PubChem (CID 157257924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).