calcium;2-carboxyphenolate;benzoate

C14H10CaO5 — CID 175381363

IUPACcalcium;2-carboxyphenolate;benzoate
SMILESO=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C7H6O3.C7H6O2.Ca/c8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;/h1-4,8H,(H,9,10);1-5H,(H,8,9);/q;;+2/p-2
InChIKeyXYIZPTXPGIZCRQ-UHFFFAOYSA-L
MW298.31 g/mol
LogP0.13
Rot. Bonds2

About calcium;2-carboxyphenolate;benzoate

calcium;2-carboxyphenolate;benzoate (PubChem CID 175381363) has the molecular formula C14H10CaO5 and a molecular weight of 298.31 g/mol. Its IUPAC name is calcium;2-carboxyphenolate;benzoate.

Molecular Properties

Compound Namecalcium;2-carboxyphenolate;benzoate
PubChem CID175381363
Molecular FormulaC14H10CaO5
Molecular Weight298.31 g/mol
Exact Mass298.02
IUPAC Namecalcium;2-carboxyphenolate;benzoate
SMILESO=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C7H6O3.C7H6O2.Ca/c8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;/h1-4,8H,(H,9,10);1-5H,(H,8,9);/q;;+2/p-2
InChIKeyXYIZPTXPGIZCRQ-UHFFFAOYSA-L
XLogP0.13
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dicalcium bis(2-carboxyphenolate)
CID 158572383
2-carboxyphenolate;1,2-diphenylethane-1,2-dione
CID 54725784
2-carboxyphenolate carbonate
CID 54676053
copper bis(2-carboxyphenolate)
CID 54683201
2-carboxyphenolate;gold(1+)
CID 54682314
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
potassium 2-carboxyphenolate
CID 23689489
magnesium tris(2-carboxyphenolate)
CID 54714197
dilithium bis(2-carboxyphenolate)
CID 54690284
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284

Frequently Asked Questions

What is the IUPAC name of calcium;2-carboxyphenolate;benzoate?
The IUPAC name of calcium;2-carboxyphenolate;benzoate (CID 175381363) is calcium;2-carboxyphenolate;benzoate.
What is the SMILES notation for calcium;2-carboxyphenolate;benzoate?
The canonical SMILES for calcium;2-carboxyphenolate;benzoate is O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium;2-carboxyphenolate;benzoate?
The InChIKey is XYIZPTXPGIZCRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O3.C7H6O2.Ca/c8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;/h1-4,8H,(H,9,10);1-5H,(H,8,9);/q;;+2/p-2.
What are the key properties of calcium;2-carboxyphenolate;benzoate?
calcium;2-carboxyphenolate;benzoate has a molecular weight of 298.31 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-carboxyphenolate;benzoate is sourced from PubChem (CID 175381363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).