[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate

C31H23BF4OS2 — CID 139748090

IUPAC[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
SMILESF[B-](F)(F)F.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H23OS2.BF4/c32-31(24-10-4-1-5-11-24)25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-12-6-2-7-13-28)29-14-8-3-9-15-29;2-1(3,4)5/h1-23H;/q+1;-1
InChIKeyTUYMLAGSVXOKQR-UHFFFAOYSA-N
MW562.46 g/mol
LogP9.46
Rot. Bonds7

About [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate

[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate (PubChem CID 139748090) has the molecular formula C31H23BF4OS2 and a molecular weight of 562.46 g/mol. Its IUPAC name is [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
PubChem CID139748090
Molecular FormulaC31H23BF4OS2
Molecular Weight562.46 g/mol
Exact Mass562.12
IUPAC Name[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
SMILESF[B-](F)(F)F.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H23OS2.BF4/c32-31(24-10-4-1-5-11-24)25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-12-6-2-7-13-28)29-14-8-3-9-15-29;2-1(3,4)5/h1-23H;/q+1;-1
InChIKeyTUYMLAGSVXOKQR-UHFFFAOYSA-N
XLogP9.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 58693361
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159479771
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenylsulfanium;pentafluoro-λ5-stibane;fluoride
CID 172867106
[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium diiodide
CID 71358485
phenyl-bis(4-phenylsulfanylphenyl)sulfanium
CID 21049843
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
CID 22619594
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;hexafluoroantimony(1-)
CID 16710497
2-[4-(4-benzoylphenyl)sulfanylphenyl]-1-phenylethanone
CID 151688596
[4-(4-benzoyl-2,6-dichlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium;hexafluoroantimony(1-)
CID 22619570

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate?
The IUPAC name of [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate (CID 139748090) is [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate.
What is the SMILES notation for [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate?
The canonical SMILES for [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate is F[B-](F)(F)F.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate?
The InChIKey is TUYMLAGSVXOKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23OS2.BF4/c32-31(24-10-4-1-5-11-24)25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-12-6-2-7-13-28)29-14-8-3-9-15-29;2-1(3,4)5/h1-23H;/q+1;-1.
What are the key properties of [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate?
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate has a molecular weight of 562.46 g/mol, XLogP of 9.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate is sourced from PubChem (CID 139748090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).