calcium;2,2,2-trichloroethanol;dichloride

C2H3CaCl5O — CID 22448417

IUPACcalcium;2,2,2-trichloroethanol;dichloride
SMILESOCC(Cl)(Cl)Cl.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C2H3Cl3O.Ca.2ClH/c3-2(4,5)1-6;;;/h6H,1H2;;2*1H/q;+2;;/p-2
InChIKeyZZIHYPZNTKWAEL-UHFFFAOYSA-L
MW260.39 g/mol
LogP-5.02
Rot. Bonds

About calcium;2,2,2-trichloroethanol;dichloride

calcium;2,2,2-trichloroethanol;dichloride (PubChem CID 22448417) has the molecular formula C2H3CaCl5O and a molecular weight of 260.39 g/mol. Its IUPAC name is calcium;2,2,2-trichloroethanol;dichloride.

Molecular Properties

Compound Namecalcium;2,2,2-trichloroethanol;dichloride
PubChem CID22448417
Molecular FormulaC2H3CaCl5O
Molecular Weight260.39 g/mol
Exact Mass257.83
IUPAC Namecalcium;2,2,2-trichloroethanol;dichloride
SMILESOCC(Cl)(Cl)Cl.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C2H3Cl3O.Ca.2ClH/c3-2(4,5)1-6;;;/h6H,1H2;;2*1H/q;+2;;/p-2
InChIKeyZZIHYPZNTKWAEL-UHFFFAOYSA-L
XLogP-5.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 5-5.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;2,2,2-trichloroethanol;dichloride?
The IUPAC name of calcium;2,2,2-trichloroethanol;dichloride (CID 22448417) is calcium;2,2,2-trichloroethanol;dichloride.
What is the SMILES notation for calcium;2,2,2-trichloroethanol;dichloride?
The canonical SMILES for calcium;2,2,2-trichloroethanol;dichloride is OCC(Cl)(Cl)Cl.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;2,2,2-trichloroethanol;dichloride?
The InChIKey is ZZIHYPZNTKWAEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H3Cl3O.Ca.2ClH/c3-2(4,5)1-6;;;/h6H,1H2;;2*1H/q;+2;;/p-2.
What are the key properties of calcium;2,2,2-trichloroethanol;dichloride?
calcium;2,2,2-trichloroethanol;dichloride has a molecular weight of 260.39 g/mol, XLogP of -5.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,2,2-trichloroethanol;dichloride is sourced from PubChem (CID 22448417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).