bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium

C84H73F35O10S6 — CID 159826093

About bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium

bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium (PubChem CID 159826093) has the molecular formula C84H73F35O10S6 and a molecular weight of 2099.83 g/mol. Its IUPAC name is bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium.

Molecular Properties

• Compound Name: bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium
• PubChem CID: 159826093
• Molecular Formula: C84H73F35O10S6
• Molecular Weight: 2099.83 g/mol
• Exact Mass: 2098.30
• IUPAC Name: bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium
• SMILES: CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C26H31OS.2C21H21S.C8HF17O3S.2C4HF9O3S/c1-2-3-4-5-6-13-22-27-23-18-20-26(21-19-23)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25;2*1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-12,14-21H,2-6,13,22H2,1H3;2*4-15H,1-3H3;(H,26,27,28);2*(H,14,15,16)/q3*+1;;;/p-3
• InChIKey: NMVVELHBXKATFI-UHFFFAOYSA-K
• XLogP: 27.35
• TPSA: 180.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2099.83
LogP ≤ 5	27.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium?

The IUPAC name of bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium (CID 159826093) is bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium.

What is the SMILES notation for bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium?

The canonical SMILES for bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium is CCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium?

The InChIKey is NMVVELHBXKATFI-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H31OS.2C21H21S.C8HF17O3S.2C4HF9O3S/c1-2-3-4-5-6-13-22-27-23-18-20-26(21-19-23)28(24-14-9-7-10-15-24)25-16-11-8-12-17-25;2*1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-12,14-21H,2-6,13,22H2,1H3;2*4-15H,1-3H3;(H,26,27,28);2*(H,14,15,16)/q3*+1;;;/p-3.

What are the key properties of bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium?

bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium has a molecular weight of 2099.83 g/mol, XLogP of 27.35, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 159826093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).