[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate

C33H24BF7O2S2 — CID 139989871

IUPAC[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
SMILESCOc1ccc([S+](c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C33H24F3O2S2.BF4/c1-38-25-13-19-28(20-14-25)40(27-17-11-24(12-18-27)33(34,35)36)29-21-15-26(16-22-29)39-31-10-6-5-9-30(31)32(37)23-7-3-2-4-8-23;2-1(3,4)5/h2-22H,1H3;/q+1;-1
InChIKeyRCXPNJSLKISIKA-UHFFFAOYSA-N
MW660.49 g/mol
LogP10.49
Rot. Bonds8

About [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate

[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate (PubChem CID 139989871) has the molecular formula C33H24BF7O2S2 and a molecular weight of 660.49 g/mol. Its IUPAC name is [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate.

Molecular Properties

Compound Name[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
PubChem CID139989871
Molecular FormulaC33H24BF7O2S2
Molecular Weight660.49 g/mol
Exact Mass660.12
IUPAC Name[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
SMILESCOc1ccc([S+](c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C33H24F3O2S2.BF4/c1-38-25-13-19-28(20-14-25)40(27-17-11-24(12-18-27)33(34,35)36)29-21-15-26(16-22-29)39-31-10-6-5-9-30(31)32(37)23-7-3-2-4-8-23;2-1(3,4)5/h2-22H,1H3;/q+1;-1
InChIKeyRCXPNJSLKISIKA-UHFFFAOYSA-N
XLogP10.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.49
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 53235900
1-(4-Tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
CID 54238587
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
Bis(4-fluorophenyl)-[4-[4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]sulfanium
CID 87292456
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
CID 88041062
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 88041244
[4-[2-Fluoro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium
CID 88356105
[4-(4-Benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-(2-hydroxyethoxy)phenyl]sulfanium
CID 88356111
[4-(4-Benzoyl-2-fluorophenyl)sulfanylphenyl]-bis[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfanium
CID 88356895
[4-(4-Benzoyl-2-fluorophenyl)sulfanylphenyl]-[4-(2-hydroxyethoxy)phenyl]-[4-(2-hydroxyethylsulfanyl)phenyl]sulfanium
CID 88357023

Frequently Asked Questions

What is the IUPAC name of [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?
The IUPAC name of [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate (CID 139989871) is [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate.
What is the SMILES notation for [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?
The canonical SMILES for [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate is COc1ccc([S+](c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F.
What is the InChIKey of [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?
The InChIKey is RCXPNJSLKISIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3O2S2.BF4/c1-38-25-13-19-28(20-14-25)40(27-17-11-24(12-18-27)33(34,35)36)29-21-15-26(16-22-29)39-31-10-6-5-9-30(31)32(37)23-7-3-2-4-8-23;2-1(3,4)5/h2-22H,1H3;/q+1;-1.
What are the key properties of [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?
[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate has a molecular weight of 660.49 g/mol, XLogP of 10.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate is sourced from PubChem (CID 139989871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).