[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate

C33H23BClF7O2S2 — CID 139989957

About [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate

[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate (PubChem CID 139989957) has the molecular formula C33H23BClF7O2S2 and a molecular weight of 694.93 g/mol. Its IUPAC name is [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate.

Molecular Properties

• Compound Name: [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
• PubChem CID: 139989957
• Molecular Formula: C33H23BClF7O2S2
• Molecular Weight: 694.93 g/mol
• Exact Mass: 694.08
• IUPAC Name: [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
• SMILES: COc1ccc([S+](c2ccc(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F
• InChI: InChI=1S/C33H23ClF3O2S2.BF4/c1-39-24-12-18-27(19-13-24)41(26-16-10-23(11-17-26)33(35,36)37)28-20-14-25(15-21-28)40-30-9-5-8-29(34)31(30)32(38)22-6-3-2-4-7-22;2-1(3,4)5/h2-21H,1H3;/q+1;-1
• InChIKey: IKCRCUFWZJOCQX-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.93
LogP ≤ 5	11.15
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-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?

The IUPAC name of [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate (CID 139989957) is [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate.

What is the SMILES notation for [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?

The canonical SMILES for [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate is COc1ccc([S+](c2ccc(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F.

What is the InChIKey of [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?

The InChIKey is IKCRCUFWZJOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClF3O2S2.BF4/c1-39-24-12-18-27(19-13-24)41(26-16-10-23(11-17-26)33(35,36)37)28-20-14-25(15-21-28)40-30-9-5-8-29(34)31(30)32(38)22-6-3-2-4-7-22;2-1(3,4)5/h2-21H,1H3;/q+1;-1.

What are the key properties of [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?

[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate has a molecular weight of 694.93 g/mol, XLogP of 11.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate is sourced from PubChem (CID 139989957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).