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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(2,4,6-tricyclohexylbenzenesulfonic acid);bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)

C186H230F6NO22S11+5 — CID 159697079

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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(2,4,6-tricyclohexylbenzenesulfonic acid);bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) (PubChem CID 159697079) has the molecular formula C186H230F6NO22S11+5 and a molecular weight of 3298.60 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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(2,4,6-tricyclohexylbenzenesulfonic acid);bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)
• PubChem CID: 159697079
• Molecular Formula: C186H230F6NO22S11+5
• Molecular Weight: 3298.60 g/mol
• Exact Mass: 3295.37
• 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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(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)(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.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/2C24H36O3S.2C22H23OS.C20H17OS.C18H13OS.C18H23OS.2C15H24O3S.C8H11F6NO5S2/c2*25-28(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;2*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/h2*16-20H,1-15H2,(H,25,26,27);2*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;;5*+1
• InChIKey: MXDLHDYBDOUIAJ-UHFFFAOYSA-N
• XLogP: 51.13
• TPSA: 366.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3298.60
LogP ≤ 5	51.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(2,4,6-tricyclohexylbenzenesulfonic acid);bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) (CID 159697079) 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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(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)(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.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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(2,4,6-tricyclohexylbenzenesulfonic acid);bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid)?

The InChIKey is MXDLHDYBDOUIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H36O3S.2C22H23OS.C20H17OS.C18H13OS.C18H23OS.2C15H24O3S.C8H11F6NO5S2/c2*25-28(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;2*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/h2*16-20H,1-15H2,(H,25,26,27);2*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;;5*+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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(2,4,6-tricyclohexylbenzenesulfonic acid);bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) has a molecular weight of 3298.60 g/mol, XLogP of 51.13, 38 rotatable bonds, 6 hydrogen bond donors, and 17 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;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;bis(2,4,6-tricyclohexylbenzenesulfonic acid);bis(2,4,6-tri(propan-2-yl)benzenesulfonic acid) is sourced from PubChem (CID 159697079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).