[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium

C31H20ClF2OS2+ — CID 58693361

IUPAC[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
SMILESO=C(c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C31H20ClF2OS2/c32-30-4-2-1-3-29(30)31(35)21-5-11-24(12-6-21)36-25-13-19-28(20-14-25)37(26-15-7-22(33)8-16-26)27-17-9-23(34)10-18-27/h1-20H/q+1
InChIKeyMCQAUEZLCUKAJT-UHFFFAOYSA-N
MW546.08 g/mol
LogP9.10
Rot. Bonds7

About [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium

[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium (PubChem CID 58693361) has the molecular formula C31H20ClF2OS2+ and a molecular weight of 546.08 g/mol. Its IUPAC name is [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
PubChem CID58693361
Molecular FormulaC31H20ClF2OS2+
Molecular Weight546.08 g/mol
Exact Mass545.06
IUPAC Name[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
SMILESO=C(c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1)c1ccccc1Cl
InChIInChI=1S/C31H20ClF2OS2/c32-30-4-2-1-3-29(30)31(35)21-5-11-24(12-6-21)36-25-13-19-28(20-14-25)37(26-15-7-22(33)8-16-26)27-17-9-23(34)10-18-27/h1-20H/q+1
InChIKeyMCQAUEZLCUKAJT-UHFFFAOYSA-N
XLogP9.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.08
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate
CID 87401214
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;hexafluoroantimony(1-)
CID 16710497
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
CID 139748090
[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 22619549
(3-chloro-2-fluorophenyl)-(4-fluorophenyl)methanone
CID 64714669
[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 71231895
[2-(4-fluorophenyl)sulfanylphenyl]-phenylmethanone
CID 157369619
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenylsulfanium;pentafluoro-λ5-stibane;fluoride
CID 172867106
[4-(4-benzoyl-2,6-dichlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium;hexafluoroantimony(1-)
CID 22619570
[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium
CID 139989810
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
CID 22619594
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium (CID 58693361) is [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium is O=C(c1ccc(Sc2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc2)cc1)c1ccccc1Cl.
What is the InChIKey of [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is MCQAUEZLCUKAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClF2OS2/c32-30-4-2-1-3-29(30)31(35)21-5-11-24(12-6-21)36-25-13-19-28(20-14-25)37(26-15-7-22(33)8-16-26)27-17-9-23(34)10-18-27/h1-20H/q+1.
What are the key properties of [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium has a molecular weight of 546.08 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 58693361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).