calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate

C8HCaCl4O4+ — CID 164512210

IUPACcalcium 2-carboxy-3,4,5,6-tetrachlorobenzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Ca+2]
InChIInChI=1S/C8H2Cl4O4.Ca/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h(H,13,14)(H,15,16);/q;+2/p-1
InChIKeySFPILOGVGHIRAT-UHFFFAOYSA-M
MW342.98 g/mol
LogP1.98
Rot. Bonds2

About calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate

calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate (PubChem CID 164512210) has the molecular formula C8HCaCl4O4+ and a molecular weight of 342.98 g/mol. Its IUPAC name is calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate.

Molecular Properties

Compound Namecalcium 2-carboxy-3,4,5,6-tetrachlorobenzoate
PubChem CID164512210
Molecular FormulaC8HCaCl4O4+
Molecular Weight342.98 g/mol
Exact Mass340.82
IUPAC Namecalcium 2-carboxy-3,4,5,6-tetrachlorobenzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Ca+2]
InChIInChI=1S/C8H2Cl4O4.Ca/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h(H,13,14)(H,15,16);/q;+2/p-1
InChIKeySFPILOGVGHIRAT-UHFFFAOYSA-M
XLogP1.98
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.98
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-carboxy-3,4,5,6-tetrachlorobenzoate?
The IUPAC name of calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate (CID 164512210) is calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate.
What is the SMILES notation for calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate?
The canonical SMILES for calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate is O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.[Ca+2].
What is the InChIKey of calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate?
The InChIKey is SFPILOGVGHIRAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H2Cl4O4.Ca/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h(H,13,14)(H,15,16);/q;+2/p-1.
What are the key properties of calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate?
calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate has a molecular weight of 342.98 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-carboxy-3,4,5,6-tetrachlorobenzoate is sourced from PubChem (CID 164512210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).