tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium

C95H94F18O20S9 — CID 159338021

About tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium

tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium (PubChem CID 159338021) has the molecular formula C95H94F18O20S9 and a molecular weight of 2186.34 g/mol. Its IUPAC name is tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium.

Molecular Properties

• Compound Name: tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium
• PubChem CID: 159338021
• Molecular Formula: C95H94F18O20S9
• Molecular Weight: 2186.34 g/mol
• Exact Mass: 2184.35
• IUPAC Name: tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium
• SMILES: CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H17OS.C18H23OS.C18H15S.3C13H14F6O6S2/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*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/h1-12,21H,13-14H2;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;3*4-8H,3H2,1-2H3,(H,20,21,22)/q3*+1;;;/p-3
• InChIKey: LFUGAPCMXPDWAW-UHFFFAOYSA-K
• XLogP: 24.66
• TPSA: 331.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2186.34
LogP ≤ 5	24.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium?

The IUPAC name of tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium (CID 159338021) is tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium.

What is the SMILES notation for tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium?

The canonical SMILES for tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium is CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium?

The InChIKey is LFUGAPCMXPDWAW-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H17OS.C18H23OS.C18H15S.3C13H14F6O6S2/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*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/h1-12,21H,13-14H2;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;3*4-8H,3H2,1-2H3,(H,20,21,22)/q3*+1;;;/p-3.

What are the key properties of tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium?

tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium has a molecular weight of 2186.34 g/mol, XLogP of 24.66, 35 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;triphenylsulfanium is sourced from PubChem (CID 159338021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).