calcium 2,4-dichlorophenolate

C6H3CaCl2O+ — CID 3019582

IUPACcalcium 2,4-dichlorophenolate
SMILES[Ca+2].[O-]c1ccc(Cl)cc1Cl
InChIInChI=1S/C6H4Cl2O.Ca/c7-4-1-2-6(9)5(8)3-4;/h1-3,9H;/q;+2/p-1
InChIKeyZMCHAUFGMFBAMJ-UHFFFAOYSA-M
MW202.07 g/mol
LogP1.69
Rot. Bonds

About calcium 2,4-dichlorophenolate

calcium 2,4-dichlorophenolate (PubChem CID 3019582) has the molecular formula C6H3CaCl2O+ and a molecular weight of 202.07 g/mol. Its IUPAC name is calcium 2,4-dichlorophenolate.

Molecular Properties

Compound Namecalcium 2,4-dichlorophenolate
PubChem CID3019582
Molecular FormulaC6H3CaCl2O+
Molecular Weight202.07 g/mol
Exact Mass200.92
IUPAC Namecalcium 2,4-dichlorophenolate
SMILES[Ca+2].[O-]c1ccc(Cl)cc1Cl
InChIInChI=1S/C6H4Cl2O.Ca/c7-4-1-2-6(9)5(8)3-4;/h1-3,9H;/q;+2/p-1
InChIKeyZMCHAUFGMFBAMJ-UHFFFAOYSA-M
XLogP1.69
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.07
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of calcium 2,4-dichlorophenolate?
The IUPAC name of calcium 2,4-dichlorophenolate (CID 3019582) is calcium 2,4-dichlorophenolate.
What is the SMILES notation for calcium 2,4-dichlorophenolate?
The canonical SMILES for calcium 2,4-dichlorophenolate is [Ca+2].[O-]c1ccc(Cl)cc1Cl.
What is the InChIKey of calcium 2,4-dichlorophenolate?
The InChIKey is ZMCHAUFGMFBAMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4Cl2O.Ca/c7-4-1-2-6(9)5(8)3-4;/h1-3,9H;/q;+2/p-1.
What are the key properties of calcium 2,4-dichlorophenolate?
calcium 2,4-dichlorophenolate has a molecular weight of 202.07 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2,4-dichlorophenolate is sourced from PubChem (CID 3019582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).