[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate

C31H20Cl3F6OPS2 — CID 22619594

IUPAC[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C31H20Cl3OS2.F6P/c32-23-7-13-26(14-8-23)37(27-15-9-24(33)10-16-27)28-17-11-25(12-18-28)36-30-19-6-22(20-29(30)34)31(35)21-4-2-1-3-5-21;1-7(2,3,4,5)6/h1-20H;/q+1;-1
InChIKeyWADFCMAIPPEPTK-UHFFFAOYSA-N
MW723.96 g/mol
LogP13.51
Rot. Bonds7

About [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate

[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate (PubChem CID 22619594) has the molecular formula C31H20Cl3F6OPS2 and a molecular weight of 723.96 g/mol. Its IUPAC name is [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate.

Molecular Properties

Compound Name[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
PubChem CID22619594
Molecular FormulaC31H20Cl3F6OPS2
Molecular Weight723.96 g/mol
Exact Mass721.97
IUPAC Name[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C31H20Cl3OS2.F6P/c32-23-7-13-26(14-8-23)37(27-15-9-24(33)10-16-27)28-17-11-25(12-18-28)36-30-19-6-22(20-29(30)34)31(35)21-4-2-1-3-5-21;1-7(2,3,4,5)6/h1-20H;/q+1;-1
InChIKeyWADFCMAIPPEPTK-UHFFFAOYSA-N
XLogP13.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 513.51
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenylsulfanium;pentafluoro-λ5-stibane;fluoride
CID 172867106
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;hexafluoroantimony(1-)
CID 16710497
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
[4-(4-benzoyl-2,6-dichlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium;hexafluoroantimony(1-)
CID 22619570
[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 71231895
[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium
CID 139989810
[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 22619549
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
CID 139748090
[3-chloro-4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 145162699
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-bis(4-methoxyphenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium;[4-(4-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;[4-(hydroxymethyl)phenyl]-bis(4-methoxyphenyl)sulfanium;pentahexafluorophosphate
CID 159787366
[3-chloro-4-[4-[4-fluoro-2-(5-fluoro-2-methylphenyl)phenyl]sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 163687570
[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate
CID 140632972

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate?
The IUPAC name of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate (CID 22619594) is [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate.
What is the SMILES notation for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate?
The canonical SMILES for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=C(c1ccccc1)c1ccc(Sc2ccc([S+](c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)c(Cl)c1.
What is the InChIKey of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate?
The InChIKey is WADFCMAIPPEPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Cl3OS2.F6P/c32-23-7-13-26(14-8-23)37(27-15-9-24(33)10-16-27)28-17-11-25(12-18-28)36-30-19-6-22(20-29(30)34)31(35)21-4-2-1-3-5-21;1-7(2,3,4,5)6/h1-20H;/q+1;-1.
What are the key properties of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate?
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate has a molecular weight of 723.96 g/mol, XLogP of 13.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate is sourced from PubChem (CID 22619594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).