calcium bis(4-carboxy-2-hydroxyphenolate)

C14H10CaO8 — CID 68865132

IUPACcalcium bis(4-carboxy-2-hydroxyphenolate)
SMILESO=C(O)c1ccc([O-])c(O)c1.O=C(O)c1ccc([O-])c(O)c1.[Ca+2]
InChIInChI=1S/2C7H6O4.Ca/c2*8-5-2-1-4(7(10)11)3-6(5)9;/h2*1-3,8-9H,(H,10,11);/q;;+2/p-2
InChIKeyMMTNDRGUDUXLAN-UHFFFAOYSA-L
MW346.30 g/mol
LogP-0.05
Rot. Bonds2

About calcium bis(4-carboxy-2-hydroxyphenolate)

calcium bis(4-carboxy-2-hydroxyphenolate) (PubChem CID 68865132) has the molecular formula C14H10CaO8 and a molecular weight of 346.30 g/mol. Its IUPAC name is calcium bis(4-carboxy-2-hydroxyphenolate).

Molecular Properties

Compound Namecalcium bis(4-carboxy-2-hydroxyphenolate)
PubChem CID68865132
Molecular FormulaC14H10CaO8
Molecular Weight346.30 g/mol
Exact Mass346.00
IUPAC Namecalcium bis(4-carboxy-2-hydroxyphenolate)
SMILESO=C(O)c1ccc([O-])c(O)c1.O=C(O)c1ccc([O-])c(O)c1.[Ca+2]
InChIInChI=1S/2C7H6O4.Ca/c2*8-5-2-1-4(7(10)11)3-6(5)9;/h2*1-3,8-9H,(H,10,11);/q;;+2/p-2
InChIKeyMMTNDRGUDUXLAN-UHFFFAOYSA-L
XLogP-0.05
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
sodium 2,4-dicarboxyphenolate
CID 159837316
4-carboxy-2-formylphenolate
CID 54710110
tetrakis(4-carboxy-2,6-dihydroxyphenolate);tin(4+)
CID 175913194
bismuth 4-carboxy-2,6-dihydroxyphenolate
CID 54698176
trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)
CID 139835133
2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide
CID 171375929
2-bromo-5-carboxyphenolate
CID 54741926
lithium 5-carboxy-2,3-dihydroxyphenolate
CID 102269214
5-carboxy-2-iodophenolate
CID 54694279
4-chloro-3-hydroxybenzoic acid;tribromoborane
CID 157084647

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-carboxy-2-hydroxyphenolate)?
The IUPAC name of calcium bis(4-carboxy-2-hydroxyphenolate) (CID 68865132) is calcium bis(4-carboxy-2-hydroxyphenolate).
What is the SMILES notation for calcium bis(4-carboxy-2-hydroxyphenolate)?
The canonical SMILES for calcium bis(4-carboxy-2-hydroxyphenolate) is O=C(O)c1ccc([O-])c(O)c1.O=C(O)c1ccc([O-])c(O)c1.[Ca+2].
What is the InChIKey of calcium bis(4-carboxy-2-hydroxyphenolate)?
The InChIKey is MMTNDRGUDUXLAN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O4.Ca/c2*8-5-2-1-4(7(10)11)3-6(5)9;/h2*1-3,8-9H,(H,10,11);/q;;+2/p-2.
What are the key properties of calcium bis(4-carboxy-2-hydroxyphenolate)?
calcium bis(4-carboxy-2-hydroxyphenolate) has a molecular weight of 346.30 g/mol, XLogP of -0.05, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-carboxy-2-hydroxyphenolate) is sourced from PubChem (CID 68865132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).