1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)

C120H146F8O16S5 — CID 159500232

About 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)

1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 159500232) has the molecular formula C120H146F8O16S5 and a molecular weight of 2156.79 g/mol. Its IUPAC name is 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)
• PubChem CID: 159500232
• Molecular Formula: C120H146F8O16S5
• Molecular Weight: 2156.79 g/mol
• Exact Mass: 2154.91
• IUPAC Name: 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(OC(OCC2CCCCC2)C2(C)CCCCC2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H40O2.C24H36O2.2C18H15S.C13H14F6O6S2.C12H14F2O5S.C10H14O/c1-4-20(2)22-13-15-23(16-14-22)27-24(25(3)17-9-6-10-18-25)26-19-21-11-7-5-8-12-21;1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;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)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(7-5-9)19-11(15)12(13,14)20(16,17)18;1-3-8(2)9-4-6-10(11)7-5-9/h13-16,20-21,24H,4-12,17-19H2,1-3H3;9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;2*1-15H;4-8H,3H2,1-2H3,(H,20,21,22);4-8H,3H2,1-2H3,(H,16,17,18);4-8,11H,3H2,1-2H3/q;;2*+1;;;/p-2
• InChIKey: LZHGFLPGBIBILL-UHFFFAOYSA-L
• XLogP: 31.86
• TPSA: 241.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2156.79
LogP ≤ 5	31.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)?

The IUPAC name of 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium) (CID 159500232) is 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium) is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(OC(OCC2CCCCC2)C2(C)CCCCC2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)?

The InChIKey is LZHGFLPGBIBILL-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H40O2.C24H36O2.2C18H15S.C13H14F6O6S2.C12H14F2O5S.C10H14O/c1-4-20(2)22-13-15-23(16-14-22)27-24(25(3)17-9-6-10-18-25)26-19-21-11-7-5-8-12-21;1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;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)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(7-5-9)19-11(15)12(13,14)20(16,17)18;1-3-8(2)9-4-6-10(11)7-5-9/h13-16,20-21,24H,4-12,17-19H2,1-3H3;9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;2*1-15H;4-8H,3H2,1-2H3,(H,20,21,22);4-8H,3H2,1-2H3,(H,16,17,18);4-8,11H,3H2,1-2H3/q;;2*+1;;;/p-2.

What are the key properties of 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium)?

1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 2156.79 g/mol, XLogP of 31.86, 36 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-[cyclohexylmethoxy-(1-methylcyclohexyl)methoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 159500232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).