calcium;chloromethane;oxido-oxo-phosphooxyphosphanium

CH3CaClO5P2+2 — CID 88679807

IUPACcalcium;chloromethane;oxido-oxo-phosphooxyphosphanium
SMILESCCl.O=[P+]([O-])O[P+](=O)[O-].[Ca+2]
InChIInChI=1S/CH3Cl.Ca.O5P2/c1-2;;1-6(2)5-7(3)4/h1H3;;/q;+2;
InChIKeyBDOUQNJOIIYSRG-UHFFFAOYSA-N
MW232.51 g/mol
LogP-0.49
Rot. Bonds2

About calcium;chloromethane;oxido-oxo-phosphooxyphosphanium

calcium;chloromethane;oxido-oxo-phosphooxyphosphanium (PubChem CID 88679807) has the molecular formula CH3CaClO5P2+2 and a molecular weight of 232.51 g/mol. Its IUPAC name is calcium;chloromethane;oxido-oxo-phosphooxyphosphanium.

Molecular Properties

Compound Namecalcium;chloromethane;oxido-oxo-phosphooxyphosphanium
PubChem CID88679807
Molecular FormulaCH3CaClO5P2+2
Molecular Weight232.51 g/mol
Exact Mass231.88
IUPAC Namecalcium;chloromethane;oxido-oxo-phosphooxyphosphanium
SMILESCCl.O=[P+]([O-])O[P+](=O)[O-].[Ca+2]
InChIInChI=1S/CH3Cl.Ca.O5P2/c1-2;;1-6(2)5-7(3)4/h1H3;;/q;+2;
InChIKeyBDOUQNJOIIYSRG-UHFFFAOYSA-N
XLogP-0.49
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.51
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;chloromethane;oxido-oxo-phosphooxyphosphanium?
The IUPAC name of calcium;chloromethane;oxido-oxo-phosphooxyphosphanium (CID 88679807) is calcium;chloromethane;oxido-oxo-phosphooxyphosphanium.
What is the SMILES notation for calcium;chloromethane;oxido-oxo-phosphooxyphosphanium?
The canonical SMILES for calcium;chloromethane;oxido-oxo-phosphooxyphosphanium is CCl.O=[P+]([O-])O[P+](=O)[O-].[Ca+2].
What is the InChIKey of calcium;chloromethane;oxido-oxo-phosphooxyphosphanium?
The InChIKey is BDOUQNJOIIYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3Cl.Ca.O5P2/c1-2;;1-6(2)5-7(3)4/h1H3;;/q;+2;.
What are the key properties of calcium;chloromethane;oxido-oxo-phosphooxyphosphanium?
calcium;chloromethane;oxido-oxo-phosphooxyphosphanium has a molecular weight of 232.51 g/mol, XLogP of -0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;chloromethane;oxido-oxo-phosphooxyphosphanium is sourced from PubChem (CID 88679807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).