4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium)

C132H133F12O21S5- — CID 159854043

About 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium)

4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium) (PubChem CID 159854043) has the molecular formula C132H133F12O21S5- and a molecular weight of 2443.81 g/mol. Its IUPAC name is 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium)
• PubChem CID: 159854043
• Molecular Formula: C132H133F12O21S5-
• Molecular Weight: 2443.81 g/mol
• Exact Mass: 2441.78
• IUPAC Name: 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium)
• SMILES: CCC(C)c1c(F)c(F)c(O)c(F)c1F.CCC(C)c1c(F)c(F)c(OC2CCCO2)c(F)c1F.CCC(C)c1cc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(C)OCCOc2ccccc2)c1.CCC(C)c1cccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H26O10S2.C20H26O3.2C18H15S.C16H14F4O4S.C14H16F4O2.C10H10F4O.C10H14O/c1-3-17(2)20-12-21(35-15-25(27)18-4-8-23(9-5-18)37(29,30)31)14-22(13-20)36-16-26(28)19-6-10-24(11-7-19)38(32,33)34;1-4-16(2)18-9-8-12-20(15-18)23-17(3)21-13-14-22-19-10-6-5-7-11-19;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)9-5-4-6-10(7-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-3-7(2)9-10(15)12(17)14(13(18)11(9)16)20-8-5-4-6-19-8;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-3-8(2)9-5-4-6-10(11)7-9/h4-14,17H,3,15-16H2,1-2H3,(H,29,30,31)(H,32,33,34);5-12,15-17H,4,13-14H2,1-3H3;2*1-15H;4-8H,3H2,1-2H3,(H,21,22,23);7-8H,3-6H2,1-2H3;4,15H,3H2,1-2H3;4-8,11H,3H2,1-2H3/q;;2*+1;;;;/p-3
• InChIKey: NQHKZZMEYIZWHU-UHFFFAOYSA-K
• XLogP: 33.21
• TPSA: 320.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.81
LogP ≤ 5	33.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium)?

The IUPAC name of 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium) (CID 159854043) is 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium).

What is the SMILES notation for 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium)?

The canonical SMILES for 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium) is CCC(C)c1c(F)c(F)c(O)c(F)c1F.CCC(C)c1c(F)c(F)c(OC2CCCO2)c(F)c1F.CCC(C)c1cc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc(OCC(=O)c2ccc(S(=O)(=O)[O-])cc2)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(C)OCCOc2ccccc2)c1.CCC(C)c1cccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium)?

The InChIKey is NQHKZZMEYIZWHU-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H26O10S2.C20H26O3.2C18H15S.C16H14F4O4S.C14H16F4O2.C10H10F4O.C10H14O/c1-3-17(2)20-12-21(35-15-25(27)18-4-8-23(9-5-18)37(29,30)31)14-22(13-20)36-16-26(28)19-6-10-24(11-7-19)38(32,33)34;1-4-16(2)18-9-8-12-20(15-18)23-17(3)21-13-14-22-19-10-6-5-7-11-19;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)9-5-4-6-10(7-9)24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18;1-3-7(2)9-10(15)12(17)14(13(18)11(9)16)20-8-5-4-6-19-8;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-3-8(2)9-5-4-6-10(11)7-9/h4-14,17H,3,15-16H2,1-2H3,(H,29,30,31)(H,32,33,34);5-12,15-17H,4,13-14H2,1-3H3;2*1-15H;4-8H,3H2,1-2H3,(H,21,22,23);7-8H,3-6H2,1-2H3;4,15H,3H2,1-2H3;4-8,11H,3H2,1-2H3/q;;2*+1;;;;/p-3.

What are the key properties of 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium)?

4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium) has a molecular weight of 2443.81 g/mol, XLogP of 33.21, 40 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-butan-2-yl-5-[2-oxo-2-(4-sulfonatophenyl)ethoxy]phenoxy]acetyl]benzenesulfonate;3-butan-2-ylphenol;1-butan-2-yl-3-[1-(2-phenoxyethoxy)ethoxy]benzene;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;4-butan-2-yl-2,3,5,6-tetrafluorophenol;2-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)oxolane;bis(triphenylsulfanium) is sourced from PubChem (CID 159854043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).