1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium

C164H196O22S4 — CID 160794518

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium (PubChem CID 160794518) has the molecular formula C164H196O22S4 and a molecular weight of 2647.62 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium
• PubChem CID: 160794518
• Molecular Formula: C164H196O22S4
• Molecular Weight: 2647.62 g/mol
• Exact Mass: 2645.31
• IUPAC Name: 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OC)cc1.CCC(C)c1ccc(OC(OC)c2ccccc2)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2OC)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C23H38O2.C20H17OS.C19H22O7S.C19H24O2.C18H22O2.C18H15S.C17H18O5S.3C10H14O/c1-6-18(2)20-12-14-21(15-13-20)25-22(23(3,4)5)24-17-16-19-10-8-7-9-11-19;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)14-5-7-15(8-6-14)25-12-19(20)26-17-10-9-16(27(21,22)23)11-18(17)24-3;1-4-15(2)17-10-12-18(13-11-17)21-19(20-3)14-16-8-6-5-7-9-16;1-4-14(2)15-10-12-17(13-11-15)20-18(19-3)16-8-6-5-7-9-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;3*1-3-8(2)9-4-6-10(11)7-5-9/h12-15,18-19,22H,6-11,16-17H2,1-5H3;1-12,21H,13-14H2;5-11,13H,4,12H2,1-3H3,(H,21,22,23);5-13,15,19H,4,14H2,1-3H3;5-14,18H,4H2,1-3H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);3*4-8,11H,3H2,1-2H3/q;+1;;;;+1;;;;/p-2
• InChIKey: SCGLOQLDYGJEOD-UHFFFAOYSA-L
• XLogP: 41.84
• TPSA: 321.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2647.62
LogP ≤ 5	41.84
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 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium?

The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium (CID 160794518) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium.

What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium?

The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OC)cc1.CCC(C)c1ccc(OC(OC)c2ccccc2)cc1.CCC(C)c1ccc(OC(OCCC2CCCCC2)C(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2OC)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium?

The InChIKey is SCGLOQLDYGJEOD-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H38O2.C20H17OS.C19H22O7S.C19H24O2.C18H22O2.C18H15S.C17H18O5S.3C10H14O/c1-6-18(2)20-12-14-21(15-13-20)25-22(23(3,4)5)24-17-16-19-10-8-7-9-11-19;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)14-5-7-15(8-6-14)25-12-19(20)26-17-10-9-16(27(21,22)23)11-18(17)24-3;1-4-15(2)17-10-12-18(13-11-17)21-19(20-3)14-16-8-6-5-7-9-16;1-4-14(2)15-10-12-17(13-11-15)20-18(19-3)16-8-6-5-7-9-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;3*1-3-8(2)9-4-6-10(11)7-5-9/h12-15,18-19,22H,6-11,16-17H2,1-5H3;1-12,21H,13-14H2;5-11,13H,4,12H2,1-3H3,(H,21,22,23);5-13,15,19H,4,14H2,1-3H3;5-14,18H,4H2,1-3H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);3*4-8,11H,3H2,1-2H3/q;+1;;;;+1;;;;/p-2.

What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium?

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium has a molecular weight of 2647.62 g/mol, XLogP of 41.84, 46 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]benzene;1-butan-2-yl-4-(1-methoxy-2-phenylethoxy)benzene;1-butan-2-yl-4-[methoxy(phenyl)methoxy]benzene;tris(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-3-methoxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium is sourced from PubChem (CID 160794518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).