[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium

C31H20Cl3OS2+ — CID 139989810

IUPAC[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium
SMILESO=C(c1ccccc1)c1c(Cl)cccc1Sc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H20Cl3OS2/c32-22-9-15-25(16-10-22)37(26-17-11-23(33)12-18-26)27-19-13-24(14-20-27)36-29-8-4-7-28(34)30(29)31(35)21-5-2-1-3-6-21/h1-20H/q+1
InChIKeyUMBNPAIZDJZCNY-UHFFFAOYSA-N
MW578.99 g/mol
LogP10.12
Rot. Bonds7

About [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium

[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium (PubChem CID 139989810) has the molecular formula C31H20Cl3OS2+ and a molecular weight of 578.99 g/mol. Its IUPAC name is [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium.

Molecular Properties

Compound Name[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium
PubChem CID139989810
Molecular FormulaC31H20Cl3OS2+
Molecular Weight578.99 g/mol
Exact Mass577.00
IUPAC Name[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium
SMILESO=C(c1ccccc1)c1c(Cl)cccc1Sc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H20Cl3OS2/c32-22-9-15-25(16-10-22)37(26-17-11-23(33)12-18-26)27-19-13-24(14-20-27)36-29-8-4-7-28(34)30(29)31(35)21-5-2-1-3-6-21/h1-20H/q+1
InChIKeyUMBNPAIZDJZCNY-UHFFFAOYSA-N
XLogP10.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.99
LogP ≤ 510.12
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-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
CID 22619594
[4-(4-benzoyl-2,6-dichlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium;hexafluoroantimony(1-)
CID 22619570
[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
[4-(4-benzoylphenyl)sulfanylphenyl]-diphenylsulfanium tetrafluoroborate
CID 139748090
2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 58693361
2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 63513504
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-chlorophenyl)-λ4-sulfanyl] perchlorate
CID 139989936
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712

Frequently Asked Questions

What is the IUPAC name of [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium?
The IUPAC name of [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium (CID 139989810) is [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium.
What is the SMILES notation for [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium?
The canonical SMILES for [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium is O=C(c1ccccc1)c1c(Cl)cccc1Sc1ccc([S+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium?
The InChIKey is UMBNPAIZDJZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Cl3OS2/c32-22-9-15-25(16-10-22)37(26-17-11-23(33)12-18-26)27-19-13-24(14-20-27)36-29-8-4-7-28(34)30(29)31(35)21-5-2-1-3-6-21/h1-20H/q+1.
What are the key properties of [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium?
[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium has a molecular weight of 578.99 g/mol, XLogP of 10.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium is sourced from PubChem (CID 139989810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).