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

C33H24BF7O2S2 — CID 139989841

IUPAC[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
SMILESCOc1ccc([S+](c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C33H24F3O2S2.BF4/c1-38-26-12-18-30(19-13-26)40(29-16-10-25(11-17-29)33(34,35)36)31-20-14-27(15-21-31)39-28-9-5-8-24(22-28)32(37)23-6-3-2-4-7-23;2-1(3,4)5/h2-22H,1H3;/q+1;-1
InChIKeyQIIFNIMGZNDTEB-UHFFFAOYSA-N
MW660.49 g/mol
LogP10.49
Rot. Bonds8

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

[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate (PubChem CID 139989841) has the molecular formula C33H24BF7O2S2 and a molecular weight of 660.49 g/mol. Its IUPAC name is [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate.

Molecular Properties

Compound Name[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
PubChem CID139989841
Molecular FormulaC33H24BF7O2S2
Molecular Weight660.49 g/mol
Exact Mass660.12
IUPAC Name[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
SMILESCOc1ccc([S+](c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C33H24F3O2S2.BF4/c1-38-26-12-18-30(19-13-26)40(29-16-10-25(11-17-29)33(34,35)36)31-20-14-27(15-21-31)39-28-9-5-8-24(22-28)32(37)23-6-3-2-4-7-23;2-1(3,4)5/h2-22H,1H3;/q+1;-1
InChIKeyQIIFNIMGZNDTEB-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'}

Analyze [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(9-Oxoxanthen-2-yl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 87537436
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
CID 88041062
[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
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?
The IUPAC name of [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate (CID 139989841) is [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate.
What is the SMILES notation for [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?
The canonical SMILES for [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate is COc1ccc([S+](c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[B-](F)(F)F.
What is the InChIKey of [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?
The InChIKey is QIIFNIMGZNDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3O2S2.BF4/c1-38-26-12-18-30(19-13-26)40(29-16-10-25(11-17-29)33(34,35)36)31-20-14-27(15-21-31)39-28-9-5-8-24(22-28)32(37)23-6-3-2-4-7-23;2-1(3,4)5/h2-22H,1H3;/q+1;-1.
What are the key properties of [4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate?
[4-(3-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-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate is sourced from PubChem (CID 139989841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).