1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)

C140H171F6NO18S9+4 — CID 158231461

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) (PubChem CID 158231461) has the molecular formula C140H171F6NO18S9+4 and a molecular weight of 2558.49 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid).

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)
• PubChem CID: 158231461
• Molecular Formula: C140H171F6NO18S9+4
• Molecular Weight: 2558.49 g/mol
• Exact Mass: 2555.99
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C24H36O3S.C22H23OS.C20H17OS.C18H13OS.C18H23OS.2C15H24O3S.C8H11F6NO5S2/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h16-20H,1-15H2,(H,25,26,27);4-17H,1-3H3;1-12,21H,13-14H2;1-13H;4-5,8-11H,2-3,6-7,12-14H2,1H3;2*7-11H,1-6H3,(H,16,17,18);1-5H2,(H,18,19,20)/q;4*+1
• InChIKey: GEKVHXXSTGBFOM-UHFFFAOYSA-N
• XLogP: 38.10
• TPSA: 302.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2558.49
LogP ≤ 5	38.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) (CID 158231461) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid).

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?

The InChIKey is GEKVHXXSTGBFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3S.C22H23OS.C20H17OS.C18H13OS.C18H23OS.2C15H24O3S.C8H11F6NO5S2/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h16-20H,1-15H2,(H,25,26,27);4-17H,1-3H3;1-12,21H,13-14H2;1-13H;4-5,8-11H,2-3,6-7,12-14H2,1H3;2*7-11H,1-6H3,(H,16,17,18);1-5H2,(H,18,19,20)/q;4*+1;;;.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) has a molecular weight of 2558.49 g/mol, XLogP of 38.10, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;2,4,6-tricyclohexylbenzenesulfonic acid;bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) is sourced from PubChem (CID 158231461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).