calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene

C9H10CaO5P2+2 — CID 88679774

IUPACcalcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene
SMILESC=CCc1ccccc1.O=[P+]([O-])O[P+](=O)[O-].[Ca+2]
InChIInChI=1S/C9H10.Ca.O5P2/c1-2-6-9-7-4-3-5-8-9;;1-6(2)5-7(3)4/h2-5,7-8H,1,6H2;;/q;+2;
InChIKeyGRNUJNQQOOORLR-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.07
Rot. Bonds4

About calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene

calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene (PubChem CID 88679774) has the molecular formula C9H10CaO5P2+2 and a molecular weight of 300.20 g/mol. Its IUPAC name is calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene.

Molecular Properties

Compound Namecalcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene
PubChem CID88679774
Molecular FormulaC9H10CaO5P2+2
Molecular Weight300.20 g/mol
Exact Mass299.96
IUPAC Namecalcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene
SMILESC=CCc1ccccc1.O=[P+]([O-])O[P+](=O)[O-].[Ca+2]
InChIInChI=1S/C9H10.Ca.O5P2/c1-2-6-9-7-4-3-5-8-9;;1-6(2)5-7(3)4/h2-5,7-8H,1,6H2;;/q;+2;
InChIKeyGRNUJNQQOOORLR-UHFFFAOYSA-N
XLogP1.07
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylbenzene
CID 159998516
prop-2-enylbenzene;dihydrochloride
CID 174768742
phosphane;prop-2-enylbenzene
CID 87328808
CID 173215164
CID 173215164
calcium;oxido-oxo-phosphooxyphosphanium;phenylmethanol
CID 88679771
prop-2-enylbenzene;sulfur trioxide
CID 175109242
benzene;hydroxy(oxo)phosphanium;prop-2-enylbenzene
CID 173443660
prop-2-enylbenzene;silicic acid;sulfane
CID 174871791
chloromethylbenzene;prop-2-enylbenzene
CID 174528909
2-methylprop-1-ene;prop-2-enylbenzene
CID 142174904
2-fluoroacetic acid;prop-2-enylbenzene
CID 174702554
pentane;prop-2-enylbenzene
CID 90884247

Frequently Asked Questions

What is the IUPAC name of calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene?
The IUPAC name of calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene (CID 88679774) is calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene.
What is the SMILES notation for calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene?
The canonical SMILES for calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene is C=CCc1ccccc1.O=[P+]([O-])O[P+](=O)[O-].[Ca+2].
What is the InChIKey of calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene?
The InChIKey is GRNUJNQQOOORLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.Ca.O5P2/c1-2-6-9-7-4-3-5-8-9;;1-6(2)5-7(3)4/h2-5,7-8H,1,6H2;;/q;+2;.
What are the key properties of calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene?
calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene has a molecular weight of 300.20 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;oxido-oxo-phosphooxyphosphanium;prop-2-enylbenzene is sourced from PubChem (CID 88679774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).