dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)

C38H44F6O8S4 — CID 162156749

About dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)

dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate) (PubChem CID 162156749) has the molecular formula C38H44F6O8S4 and a molecular weight of 871.02 g/mol. Its IUPAC name is dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate).

Molecular Properties

• Compound Name: dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)
• PubChem CID: 162156749
• Molecular Formula: C38H44F6O8S4
• Molecular Weight: 871.02 g/mol
• Exact Mass: 870.18
• IUPAC Name: dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)C(F)CO.O=S(=O)([O-])C(F)(F)C(F)CO.c1ccc(C[S+](CCCC[S+](Cc2ccccc2)Cc2ccccc2)Cc2ccccc2)cc1
• InChI: InChI=1S/C32H36S2.2C3H5F3O4S/c1-5-15-29(16-6-1)25-33(26-30-17-7-2-8-18-30)23-13-14-24-34(27-31-19-9-3-10-20-31)28-32-21-11-4-12-22-32;2*4-2(1-7)3(5,6)11(8,9)10/h1-12,15-22H,13-14,23-28H2;2*2,7H,1H2,(H,8,9,10)/q+2;;/p-2
• InChIKey: ZLXVFZKGMWZZKG-UHFFFAOYSA-L
• XLogP: 6.71
• TPSA: 154.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.02
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)?

The IUPAC name of dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate) (CID 162156749) is dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate).

What is the SMILES notation for dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)?

The canonical SMILES for dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate) is O=S(=O)([O-])C(F)(F)C(F)CO.O=S(=O)([O-])C(F)(F)C(F)CO.c1ccc(C[S+](CCCC[S+](Cc2ccccc2)Cc2ccccc2)Cc2ccccc2)cc1.

What is the InChIKey of dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)?

The InChIKey is ZLXVFZKGMWZZKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H36S2.2C3H5F3O4S/c1-5-15-29(16-6-1)25-33(26-30-17-7-2-8-18-30)23-13-14-24-34(27-31-19-9-3-10-20-31)28-32-21-11-4-12-22-32;2*4-2(1-7)3(5,6)11(8,9)10/h1-12,15-22H,13-14,23-28H2;2*2,7H,1H2,(H,8,9,10)/q+2;;/p-2.

What are the key properties of dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate)?

dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate) has a molecular weight of 871.02 g/mol, XLogP of 6.71, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl(4-dibenzylsulfoniobutyl)sulfanium;bis(1,1,2-trifluoro-3-hydroxypropane-1-sulfonate) is sourced from PubChem (CID 162156749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).