zinc;oxygen(2-);terephthalic acid

C8H6O5Zn — CID 68542267

IUPACzinc;oxygen(2-);terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.[O-2].[Zn+2]
InChIInChI=1S/C8H6O4.O.Zn/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;-2;+2
InChIKeyWBDLAJOQNUIALG-UHFFFAOYSA-N
MW247.52 g/mol
LogP0.96
Rot. Bonds2

About zinc;oxygen(2-);terephthalic acid

zinc;oxygen(2-);terephthalic acid (PubChem CID 68542267) has the molecular formula C8H6O5Zn and a molecular weight of 247.52 g/mol. Its IUPAC name is zinc;oxygen(2-);terephthalic acid.

Molecular Properties

Compound Namezinc;oxygen(2-);terephthalic acid
PubChem CID68542267
Molecular FormulaC8H6O5Zn
Molecular Weight247.52 g/mol
Exact Mass245.95
IUPAC Namezinc;oxygen(2-);terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.[O-2].[Zn+2]
InChIInChI=1S/C8H6O4.O.Zn/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;-2;+2
InChIKeyWBDLAJOQNUIALG-UHFFFAOYSA-N
XLogP0.96
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

terephthalic acid
CID 160582437
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
CID 88512761
cobalt;nickel;terephthalic acid
CID 175016500
lithium;copper;hydride;terephthalic acid
CID 175298386
acetic acid;terephthalic acid
CID 158530154
bromoruthenium;terephthalic acid
CID 87470713

Frequently Asked Questions

What is the IUPAC name of zinc;oxygen(2-);terephthalic acid?
The IUPAC name of zinc;oxygen(2-);terephthalic acid (CID 68542267) is zinc;oxygen(2-);terephthalic acid.
What is the SMILES notation for zinc;oxygen(2-);terephthalic acid?
The canonical SMILES for zinc;oxygen(2-);terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.[O-2].[Zn+2].
What is the InChIKey of zinc;oxygen(2-);terephthalic acid?
The InChIKey is WBDLAJOQNUIALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.O.Zn/c9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;-2;+2.
What are the key properties of zinc;oxygen(2-);terephthalic acid?
zinc;oxygen(2-);terephthalic acid has a molecular weight of 247.52 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;oxygen(2-);terephthalic acid is sourced from PubChem (CID 68542267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).