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

C33H23BClF7O2S2 — CID 139989921

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

[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate (PubChem CID 139989921) has the molecular formula C33H23BClF7O2S2 and a molecular weight of 694.93 g/mol. Its IUPAC name is [4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate.

Molecular Properties

• Compound Name: [4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
• PubChem CID: 139989921
• Molecular Formula: C33H23BClF7O2S2
• Molecular Weight: 694.93 g/mol
• Exact Mass: 694.08
• IUPAC Name: [4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
• SMILES: COc1ccc([S+](c2ccc(Sc3ccc(Cl)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F
• InChI: InChI=1S/C33H23ClF3O2S2.BF4/c1-39-24-9-16-28(17-10-24)41(27-14-7-23(8-15-27)33(35,36)37)29-18-11-25(12-19-29)40-26-13-20-31(34)30(21-26)32(38)22-5-3-2-4-6-22;2-1(3,4)5/h2-21H,1H3;/q+1;-1
• InChIKey: JQTITMCCZZBFBC-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-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?

The IUPAC name of [4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate (CID 139989921) is [4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate.

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

The canonical SMILES for [4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate is COc1ccc([S+](c2ccc(Sc3ccc(Cl)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F.

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

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

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

[4-(3-benzoyl-4-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-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate is sourced from PubChem (CID 139989921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).