zinc bis(4-carboxyphenolate)

C14H10O6Zn — CID 54710984

IUPACzinc bis(4-carboxyphenolate)
SMILESO=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Zn+2]
InChIInChI=1S/2C7H6O3.Zn/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2
InChIKeyMCJUKSDGOUYTFB-UHFFFAOYSA-L
MW339.62 g/mol
LogP0.91
Rot. Bonds2

About zinc bis(4-carboxyphenolate)

zinc bis(4-carboxyphenolate) (PubChem CID 54710984) has the molecular formula C14H10O6Zn and a molecular weight of 339.62 g/mol. Its IUPAC name is zinc bis(4-carboxyphenolate).

Molecular Properties

Compound Namezinc bis(4-carboxyphenolate)
PubChem CID54710984
Molecular FormulaC14H10O6Zn
Molecular Weight339.62 g/mol
Exact Mass337.98
IUPAC Namezinc bis(4-carboxyphenolate)
SMILESO=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Zn+2]
InChIInChI=1S/2C7H6O3.Zn/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2
InChIKeyMCJUKSDGOUYTFB-UHFFFAOYSA-L
XLogP0.91
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(4-carboxyphenolate)
CID 54686127
disodium;4-carboxyphenolate;chloride
CID 67831495
dipotassium;4-carboxyphenolate;carbonate
CID 139243114
zinc;oxygen(2-);terephthalic acid
CID 68542267
CID 157160328
CID 157160328
terephthalic acid
CID 160582437
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
zinc bis(6-carboxynaphthalen-2-olate)
CID 54685888
trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)
CID 159898654
cobalt;nickel;terephthalic acid
CID 175016500

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-carboxyphenolate)?
The IUPAC name of zinc bis(4-carboxyphenolate) (CID 54710984) is zinc bis(4-carboxyphenolate).
What is the SMILES notation for zinc bis(4-carboxyphenolate)?
The canonical SMILES for zinc bis(4-carboxyphenolate) is O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Zn+2].
What is the InChIKey of zinc bis(4-carboxyphenolate)?
The InChIKey is MCJUKSDGOUYTFB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O3.Zn/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2.
What are the key properties of zinc bis(4-carboxyphenolate)?
zinc bis(4-carboxyphenolate) has a molecular weight of 339.62 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-carboxyphenolate) is sourced from PubChem (CID 54710984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).