bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium

C169H214O22S4 — CID 158069162

About bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium

bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium (PubChem CID 158069162) has the molecular formula C169H214O22S4 and a molecular weight of 2725.82 g/mol. Its IUPAC name is bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium
• PubChem CID: 158069162
• Molecular Formula: C169H214O22S4
• Molecular Weight: 2725.82 g/mol
• Exact Mass: 2723.45
• IUPAC Name: bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium
• SMILES: CCC(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)Oc1cccc2c(O)cccc12.CCC(C)c1ccc(OC(OC(C)C)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OC2CC3CCC2C3)C(C)(C)C)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(=O)c2ccccc2C)c1.CCOC(Oc1cccc(C(C)CC)c1)C(C)(C)C.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H34O2.C20H17OS.C18H20O2.C18H30O2.C18H15S.C17H28O2.C15H16O3.C11H14O3.2C10H14O3S.C10H14O/c1-6-15(2)17-9-11-19(12-10-17)23-21(22(3,4)5)24-20-14-16-7-8-18(20)13-16;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;1-4-13(2)15-9-7-10-16(12-15)20-18(19)17-11-6-5-8-14(17)3;1-8-14(4)15-9-11-16(12-10-15)20-17(18(5,6)7)19-13(2)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-13(3)14-10-9-11-15(12-14)19-16(18-8-2)17(4,5)6;1-3-10(2)15(17)18-14-9-5-6-11-12(14)7-4-8-13(11)16;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-5-4-6-10(11)7-9/h9-12,15-16,18,20-21H,6-8,13-14H2,1-5H3;1-12,21H,13-14H2;5-13H,4H2,1-3H3;9-14,17H,8H2,1-7H3;1-15H;9-13,16H,7-8H2,1-6H3;4-10,16H,3H2,1-2H3;4-8,12H,3H2,1-2H3;2*4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3/q;+1;;;+1;;;;;;/p-2
• InChIKey: FLPNRJOKSQPIFK-UHFFFAOYSA-L
• XLogP: 44.25
• TPSA: 329.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.82
LogP ≤ 5	44.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium?

The IUPAC name of bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium (CID 158069162) is bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium.

What is the SMILES notation for bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium?

The canonical SMILES for bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium is CCC(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)Oc1cccc2c(O)cccc12.CCC(C)c1ccc(OC(OC(C)C)C(C)(C)C)cc1.CCC(C)c1ccc(OC(OC2CC3CCC2C3)C(C)(C)C)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(=O)c2ccccc2C)c1.CCOC(Oc1cccc(C(C)CC)c1)C(C)(C)C.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium?

The InChIKey is FLPNRJOKSQPIFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34O2.C20H17OS.C18H20O2.C18H30O2.C18H15S.C17H28O2.C15H16O3.C11H14O3.2C10H14O3S.C10H14O/c1-6-15(2)17-9-11-19(12-10-17)23-21(22(3,4)5)24-20-14-16-7-8-18(20)13-16;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;1-4-13(2)15-9-7-10-16(12-15)20-18(19)17-11-6-5-8-14(17)3;1-8-14(4)15-9-11-16(12-10-15)20-17(18(5,6)7)19-13(2)3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-13(3)14-10-9-11-15(12-14)19-16(18-8-2)17(4,5)6;1-3-10(2)15(17)18-14-9-5-6-11-12(14)7-4-8-13(11)16;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-5-4-6-10(11)7-9/h9-12,15-16,18,20-21H,6-8,13-14H2,1-5H3;1-12,21H,13-14H2;5-13H,4H2,1-3H3;9-14,17H,8H2,1-7H3;1-15H;9-13,16H,7-8H2,1-6H3;4-10,16H,3H2,1-2H3;4-8,12H,3H2,1-2H3;2*4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3/q;+1;;;+1;;;;;;/p-2.

What are the key properties of bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium?

bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium has a molecular weight of 2725.82 g/mol, XLogP of 44.25, 42 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-(2,2-dimethyl-1-propan-2-yloxypropoxy)benzene;1-butan-2-yl-3-(1-ethoxy-2,2-dimethylpropoxy)benzene;3-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]bicyclo[2.2.1]heptane;(3-butan-2-ylphenyl) 2-methylbenzoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158069162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).