calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium

C13H11CaClO5P2+2 — CID 88679181

IUPACcalcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium
SMILESClC(c1ccccc1)c1ccccc1.O=[P+]([O-])O[P+](=O)[O-].[Ca+2]
InChIInChI=1S/C13H11Cl.Ca.O5P2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;1-6(2)5-7(3)4/h1-10,13H;;/q;+2;
InChIKeyGWMXQIXUIVPROY-UHFFFAOYSA-N
MW384.71 g/mol
LogP2.67
Rot. Bonds4

About calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium

calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium (PubChem CID 88679181) has the molecular formula C13H11CaClO5P2+2 and a molecular weight of 384.71 g/mol. Its IUPAC name is calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium.

Molecular Properties

Compound Namecalcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium
PubChem CID88679181
Molecular FormulaC13H11CaClO5P2+2
Molecular Weight384.71 g/mol
Exact Mass383.94
IUPAC Namecalcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium
SMILESClC(c1ccccc1)c1ccccc1.O=[P+]([O-])O[P+](=O)[O-].[Ca+2]
InChIInChI=1S/C13H11Cl.Ca.O5P2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;1-6(2)5-7(3)4/h1-10,13H;;/q;+2;
InChIKeyGWMXQIXUIVPROY-UHFFFAOYSA-N
XLogP2.67
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 52.67
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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Related Compounds

[chloro(phenyl)methyl]benzene;sulfane
CID 139508334
benzhydryloxy-oxido-oxophosphanium
CID 19805881
calcium;oxido-oxo-phosphooxyphosphanium;phenylmethanol
CID 88679771
calcium oxido-oxo-phosphooxyphosphanium
CID 172778798
calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene
CID 88679774
4-[chloro(phenyl)methyl]benzenethiol
CID 174948227
magnesium oxido-oxo-phosphooxyphosphanium
CID 158072289
benzhydryl-chloro-oxophosphanium
CID 174729977
dichloromethane;hafnium(4+);bis(oxido-oxo-phosphooxyphosphanium)
CID 157120314
dipotassium;dichloromethane;oxido-oxo-phosphooxyphosphanium
CID 159198248
dichloromethylbenzene
CID 7411
copper(1+);oxido-oxo-phenoxyphosphanium
CID 166721703

Frequently Asked Questions

What is the IUPAC name of calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium?
The IUPAC name of calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium (CID 88679181) is calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium.
What is the SMILES notation for calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium?
The canonical SMILES for calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium is ClC(c1ccccc1)c1ccccc1.O=[P+]([O-])O[P+](=O)[O-].[Ca+2].
What is the InChIKey of calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium?
The InChIKey is GWMXQIXUIVPROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl.Ca.O5P2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;1-6(2)5-7(3)4/h1-10,13H;;/q;+2;.
What are the key properties of calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium?
calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium has a molecular weight of 384.71 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium is sourced from PubChem (CID 88679181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).