1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium

C112H130F13NO20S6 — CID 158252128

About 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium

1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium (PubChem CID 158252128) has the molecular formula C112H130F13NO20S6 and a molecular weight of 2249.63 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium
• PubChem CID: 158252128
• Molecular Formula: C112H130F13NO20S6
• Molecular Weight: 2249.63 g/mol
• Exact Mass: 2247.73
• IUPAC Name: 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OC(C)OCC(C)C)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.C19H17S.C18H16F4O6S.C16H26O2.C14H13F9NO7S3.C14H18O3.C10H14O/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;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;1-6-13(4)15-7-9-16(10-8-15)18-14(5)17-11-12(2)3;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-3-8(2)9-4-6-10(11)7-5-9/h4-5,10-13,17H,1-3,6-9,14-16H2;2-15H,1H3;4-7,9H,3,8H2,1-2H3,(H,24,25,26);7-10,12-14H,6,11H2,1-5H3;4-8H,3H2,1-2H3;4-7,10,13H,3,8-9H2,1-2H3;4-8,11H,3H2,1-2H3/q2*+1;;;-1;;/p-1
• InChIKey: GGVPTYMIYOQUOO-UHFFFAOYSA-M
• XLogP: 28.99
• TPSA: 301.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2249.63
LogP ≤ 5	28.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium?

The IUPAC name of 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium (CID 158252128) is 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium.

What is the SMILES notation for 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium?

The canonical SMILES for 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OC(C)OCC(C)C)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium?

The InChIKey is GGVPTYMIYOQUOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27OS.C19H17S.C18H16F4O6S.C16H26O2.C14H13F9NO7S3.C14H18O3.C10H14O/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;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;1-6-13(4)15-7-9-16(10-8-15)18-14(5)17-11-12(2)3;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-3-8(2)9-4-6-10(11)7-5-9/h4-5,10-13,17H,1-3,6-9,14-16H2;2-15H,1H3;4-7,9H,3,8H2,1-2H3,(H,24,25,26);7-10,12-14H,6,11H2,1-5H3;4-8H,3H2,1-2H3;4-7,10,13H,3,8-9H2,1-2H3;4-8,11H,3H2,1-2H3/q2*+1;;;-1;;/p-1.

What are the key properties of 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium?

1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 2249.63 g/mol, XLogP of 28.99, 37 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-[1-(2-methylpropoxy)ethoxy]benzene;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)oxolan-2-one;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 158252128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).