calcium 3,4,5,6-tetrachlorophthalate

C8CaCl4O4 — CID 22119341

IUPACcalcium 3,4,5,6-tetrachlorophthalate
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-2
InChIKeySFPILOGVGHIRAT-UHFFFAOYSA-L
MW341.97 g/mol
LogP0.65
Rot. Bonds2

About calcium 3,4,5,6-tetrachlorophthalate

calcium 3,4,5,6-tetrachlorophthalate (PubChem CID 22119341) has the molecular formula C8CaCl4O4 and a molecular weight of 341.97 g/mol. Its IUPAC name is calcium 3,4,5,6-tetrachlorophthalate.

Molecular Properties

Compound Namecalcium 3,4,5,6-tetrachlorophthalate
PubChem CID22119341
Molecular FormulaC8CaCl4O4
Molecular Weight341.97 g/mol
Exact Mass339.82
IUPAC Namecalcium 3,4,5,6-tetrachlorophthalate
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-2
InChIKeySFPILOGVGHIRAT-UHFFFAOYSA-L
XLogP0.65
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.97
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze calcium 3,4,5,6-tetrachlorophthalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate
CID 20504076
2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate
CID 7038245
2,3,4,5-tetrachloro-6-hydroxybenzoyl chloride
CID 162720087
2,3,4,5,6-pentachlorobenzenecarbothioic S-acid
CID 3047754
bis(3,4,5,6-tetrachlorophthalic acid);zirconium
CID 20995095
bis(3,4,5,6-tetrachlorophthalic acid);hydrate
CID 155487673
2-carboxy-3,4,5,6-tetrachlorobenzoate;1H-1,2,4-triazol-4-ium-5-amine
CID 139199682
carbonic acid;bis(2,3,4,5,6-pentachlorophenol)
CID 57358650
2,3,5,6-tetraiodoterephthalate
CID 18993874
sodium 2,6-dichloro-3-fluorobenzoate
CID 171476400
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
potassium 2-carboxy-3,6-dichlorobenzoate
CID 118064263

Frequently Asked Questions

What is the IUPAC name of calcium 3,4,5,6-tetrachlorophthalate?
The IUPAC name of calcium 3,4,5,6-tetrachlorophthalate (CID 22119341) is calcium 3,4,5,6-tetrachlorophthalate.
What is the SMILES notation for calcium 3,4,5,6-tetrachlorophthalate?
The canonical SMILES for calcium 3,4,5,6-tetrachlorophthalate is O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3,4,5,6-tetrachlorophthalate?
The InChIKey is SFPILOGVGHIRAT-UHFFFAOYSA-L. 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-2.
What are the key properties of calcium 3,4,5,6-tetrachlorophthalate?
calcium 3,4,5,6-tetrachlorophthalate has a molecular weight of 341.97 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3,4,5,6-tetrachlorophthalate is sourced from PubChem (CID 22119341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).