calcium bis(4-carboxyphenolate)

C14H10CaO6 — CID 54686127

IUPACcalcium bis(4-carboxyphenolate)
SMILESO=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Ca+2]
InChIInChI=1S/2C7H6O3.Ca/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2
InChIKeyDTFQOFKRUDOJCR-UHFFFAOYSA-L
MW314.31 g/mol
LogP0.54
Rot. Bonds2

About calcium bis(4-carboxyphenolate)

calcium bis(4-carboxyphenolate) (PubChem CID 54686127) has the molecular formula C14H10CaO6 and a molecular weight of 314.31 g/mol. Its IUPAC name is calcium bis(4-carboxyphenolate).

Molecular Properties

Compound Namecalcium bis(4-carboxyphenolate)
PubChem CID54686127
Molecular FormulaC14H10CaO6
Molecular Weight314.31 g/mol
Exact Mass314.01
IUPAC Namecalcium bis(4-carboxyphenolate)
SMILESO=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Ca+2]
InChIInChI=1S/2C7H6O3.Ca/c2*8-6-3-1-5(2-4-6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2
InChIKeyDTFQOFKRUDOJCR-UHFFFAOYSA-L
XLogP0.54
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of calcium bis(4-carboxyphenolate)?
The IUPAC name of calcium bis(4-carboxyphenolate) (CID 54686127) is calcium bis(4-carboxyphenolate).
What is the SMILES notation for calcium bis(4-carboxyphenolate)?
The canonical SMILES for calcium bis(4-carboxyphenolate) is O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc([O-])cc1.[Ca+2].
What is the InChIKey of calcium bis(4-carboxyphenolate)?
The InChIKey is DTFQOFKRUDOJCR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O3.Ca/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 calcium bis(4-carboxyphenolate)?
calcium bis(4-carboxyphenolate) has a molecular weight of 314.31 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-carboxyphenolate) is sourced from PubChem (CID 54686127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).