calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)

C16H2CaCl8O8 — CID 57356751

IUPACcalcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Ca+2]
InChIInChI=1S/2C8H2Cl4O4.Ca/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);/q;;+2/p-2
InChIKeyUORLIJOZQJVHRZ-UHFFFAOYSA-L
MW645.89 g/mol
LogP4.34
Rot. Bonds4

About calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)

calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate) (PubChem CID 57356751) has the molecular formula C16H2CaCl8O8 and a molecular weight of 645.89 g/mol. Its IUPAC name is calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate).

Molecular Properties

Compound Namecalcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)
PubChem CID57356751
Molecular FormulaC16H2CaCl8O8
Molecular Weight645.89 g/mol
Exact Mass641.69
IUPAC Namecalcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Ca+2]
InChIInChI=1S/2C8H2Cl4O4.Ca/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);/q;;+2/p-2
InChIKeyUORLIJOZQJVHRZ-UHFFFAOYSA-L
XLogP4.34
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.89
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)?
The IUPAC name of calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate) (CID 57356751) is calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate).
What is the SMILES notation for calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)?
The canonical SMILES for calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate) is O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Ca+2].
What is the InChIKey of calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)?
The InChIKey is UORLIJOZQJVHRZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H2Cl4O4.Ca/c2*9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h2*(H,13,14)(H,15,16);/q;;+2/p-2.
What are the key properties of calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate)?
calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate) has a molecular weight of 645.89 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-carboxy-3,4,5,6-tetrachlorobenzoate) is sourced from PubChem (CID 57356751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).