mercury(2+);bis(4-methylbenzoate)

C16H14HgO4 — CID 22604467

IUPACmercury(2+);bis(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Hg+2]
InChIInChI=1S/2C8H8O2.Hg/c2*1-6-2-4-7(5-3-6)8(9)10;/h2*2-5H,1H3,(H,9,10);/q;;+2/p-2
InChIKeyNZDFCSQICVETHT-UHFFFAOYSA-L
MW470.87 g/mol
LogP0.71
Rot. Bonds2

About mercury(2+);bis(4-methylbenzoate)

mercury(2+);bis(4-methylbenzoate) (PubChem CID 22604467) has the molecular formula C16H14HgO4 and a molecular weight of 470.87 g/mol. Its IUPAC name is mercury(2+);bis(4-methylbenzoate).

Molecular Properties

Compound Namemercury(2+);bis(4-methylbenzoate)
PubChem CID22604467
Molecular FormulaC16H14HgO4
Molecular Weight470.87 g/mol
Exact Mass472.06
IUPAC Namemercury(2+);bis(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Hg+2]
InChIInChI=1S/2C8H8O2.Hg/c2*1-6-2-4-7(5-3-6)8(9)10;/h2*2-5H,1H3,(H,9,10);/q;;+2/p-2
InChIKeyNZDFCSQICVETHT-UHFFFAOYSA-L
XLogP0.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
terephthalate;vanadium(4+)
CID 157213578
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
mercury(2+);bis(6-methylnaphthalene-2-carboxylate)
CID 22604897
azanium;sodium;terephthalate
CID 18352242
4-methylbenzoate;tetrabutylazanium
CID 66598661
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
copper;bis(4-methylbenzoate);phenylmethanamine
CID 71473626
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954

Frequently Asked Questions

What is the IUPAC name of mercury(2+);bis(4-methylbenzoate)?
The IUPAC name of mercury(2+);bis(4-methylbenzoate) (CID 22604467) is mercury(2+);bis(4-methylbenzoate).
What is the SMILES notation for mercury(2+);bis(4-methylbenzoate)?
The canonical SMILES for mercury(2+);bis(4-methylbenzoate) is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Hg+2].
What is the InChIKey of mercury(2+);bis(4-methylbenzoate)?
The InChIKey is NZDFCSQICVETHT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O2.Hg/c2*1-6-2-4-7(5-3-6)8(9)10;/h2*2-5H,1H3,(H,9,10);/q;;+2/p-2.
What are the key properties of mercury(2+);bis(4-methylbenzoate)?
mercury(2+);bis(4-methylbenzoate) has a molecular weight of 470.87 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for mercury(2+);bis(4-methylbenzoate) is sourced from PubChem (CID 22604467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).