[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium

C33H24F3O2S2+ — CID 59797403

IUPAC[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
SMILESCOc1ccc([S+](c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H24F3O2S2/c1-38-26-11-19-30(20-12-26)40(29-17-9-25(10-18-29)33(34,35)36)31-21-15-28(16-22-31)39-27-13-7-24(8-14-27)32(37)23-5-3-2-4-6-23/h2-22H,1H3/q+1
InChIKeyAJQSRZWSOAAKFS-UHFFFAOYSA-N
MW573.68 g/mol
LogP9.19
Rot. Bonds8

About [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium

[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium (PubChem CID 59797403) has the molecular formula C33H24F3O2S2+ and a molecular weight of 573.68 g/mol. Its IUPAC name is [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
PubChem CID59797403
Molecular FormulaC33H24F3O2S2+
Molecular Weight573.68 g/mol
Exact Mass573.12
IUPAC Name[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
SMILESCOc1ccc([S+](c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H24F3O2S2/c1-38-26-11-19-30(20-12-26)40(29-17-9-25(10-18-29)33(34,35)36)31-21-15-28(16-22-31)39-27-13-7-24(8-14-27)32(37)23-5-3-2-4-6-23/h2-22H,1H3/q+1
InChIKeyAJQSRZWSOAAKFS-UHFFFAOYSA-N
XLogP9.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium (CID 59797403) is [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium is COc1ccc([S+](c2ccc(Sc3ccc(C(=O)c4ccccc4)cc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is AJQSRZWSOAAKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3O2S2/c1-38-26-11-19-30(20-12-26)40(29-17-9-25(10-18-29)33(34,35)36)31-21-15-28(16-22-31)39-27-13-7-24(8-14-27)32(37)23-5-3-2-4-6-23/h2-22H,1H3/q+1.
What are the key properties of [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 573.68 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 59797403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).