[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)

C34H26F9O2S2Sb — CID 157235203

About [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)

[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-) (PubChem CID 157235203) has the molecular formula C34H26F9O2S2Sb and a molecular weight of 823.46 g/mol. Its IUPAC name is [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-).

Molecular Properties

• Compound Name: [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)
• PubChem CID: 157235203
• Molecular Formula: C34H26F9O2S2Sb
• Molecular Weight: 823.46 g/mol
• Exact Mass: 822.03
• IUPAC Name: [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)
• SMILES: COc1ccc([S+](c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[Sb-](F)(F)(F)(F)F
• InChI: InChI=1S/C34H26F3O2S2.6FH.Sb/c1-23-8-13-28(22-32(23)33(38)24-6-4-3-5-7-24)40-27-14-20-31(21-15-27)41(30-18-11-26(39-2)12-19-30)29-16-9-25(10-17-29)34(35,36)37;;;;;;;/h3-22H,1-2H3;6*1H;/q+1;;;;;;;+5/p-6
• InChIKey: AUOBEFHZNMHVRN-UHFFFAOYSA-H
• XLogP: 11.64
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.46
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)?

The IUPAC name of [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-) (CID 157235203) is [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-).

What is the SMILES notation for [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)?

The canonical SMILES for [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-) is COc1ccc([S+](c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[Sb-](F)(F)(F)(F)F.

What is the InChIKey of [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)?

The InChIKey is AUOBEFHZNMHVRN-UHFFFAOYSA-H. The full InChI is InChI=1S/C34H26F3O2S2.6FH.Sb/c1-23-8-13-28(22-32(23)33(38)24-6-4-3-5-7-24)40-27-14-20-31(21-15-27)41(30-18-11-26(39-2)12-19-30)29-16-9-25(10-17-29)34(35,36)37;;;;;;;/h3-22H,1-2H3;6*1H;/q+1;;;;;;;+5/p-6.

What are the key properties of [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)?

[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-) has a molecular weight of 823.46 g/mol, XLogP of 11.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-) is sourced from PubChem (CID 157235203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).