bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium

C28H20AlCl2O4S2+ — CID 21416872

IUPACbis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium
SMILESO=C(Cc1ccc(Cl)c(Sc2ccccc2)c1)O[Al+]OC(=O)Cc1ccc(Cl)c(Sc2ccccc2)c1
InChIInChI=1S/2C14H11ClO2S.Al/c2*15-12-7-6-10(9-14(16)17)8-13(12)18-11-4-2-1-3-5-11;/h2*1-8H,9H2,(H,16,17);/q;;+3/p-2
InChIKeyPMCXNENTIRIULB-UHFFFAOYSA-L
MW582.49 g/mol
LogP7.70
Rot. Bonds10

About bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium

bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium (PubChem CID 21416872) has the molecular formula C28H20AlCl2O4S2+ and a molecular weight of 582.49 g/mol. Its IUPAC name is bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium.

Molecular Properties

Compound Namebis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium
PubChem CID21416872
Molecular FormulaC28H20AlCl2O4S2+
Molecular Weight582.49 g/mol
Exact Mass581.00
IUPAC Namebis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium
SMILESO=C(Cc1ccc(Cl)c(Sc2ccccc2)c1)O[Al+]OC(=O)Cc1ccc(Cl)c(Sc2ccccc2)c1
InChIInChI=1S/2C14H11ClO2S.Al/c2*15-12-7-6-10(9-14(16)17)8-13(12)18-11-4-2-1-3-5-11;/h2*1-8H,9H2,(H,16,17);/q;;+3/p-2
InChIKeyPMCXNENTIRIULB-UHFFFAOYSA-L
XLogP7.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium?
The IUPAC name of bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium (CID 21416872) is bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium.
What is the SMILES notation for bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium?
The canonical SMILES for bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium is O=C(Cc1ccc(Cl)c(Sc2ccccc2)c1)O[Al+]OC(=O)Cc1ccc(Cl)c(Sc2ccccc2)c1.
What is the InChIKey of bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium?
The InChIKey is PMCXNENTIRIULB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H11ClO2S.Al/c2*15-12-7-6-10(9-14(16)17)8-13(12)18-11-4-2-1-3-5-11;/h2*1-8H,9H2,(H,16,17);/q;;+3/p-2.
What are the key properties of bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium?
bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium has a molecular weight of 582.49 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(4-chloro-3-phenylsulfanylphenyl)acetyl]oxy]alumanylium is sourced from PubChem (CID 21416872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).