calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate

C6H7CaO4P — CID 66599094

IUPACcalcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate
SMILESO.O=P([O-])([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C6H7O3P.Ca.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H2,7,8,9);;1H2/q;+2;/p-2
InChIKeyINXMYCROAJEVHX-UHFFFAOYSA-L
MW214.17 g/mol
LogP-1.98
Rot. Bonds1

About calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate

calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate (PubChem CID 66599094) has the molecular formula C6H7CaO4P and a molecular weight of 214.17 g/mol. Its IUPAC name is calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate.

Molecular Properties

Compound Namecalcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate
PubChem CID66599094
Molecular FormulaC6H7CaO4P
Molecular Weight214.17 g/mol
Exact Mass213.97
IUPAC Namecalcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate
SMILESO.O=P([O-])([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C6H7O3P.Ca.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H2,7,8,9);;1H2/q;+2;/p-2
InChIKeyINXMYCROAJEVHX-UHFFFAOYSA-L
XLogP-1.98
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate?
The IUPAC name of calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate (CID 66599094) is calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate.
What is the SMILES notation for calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate?
The canonical SMILES for calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate is O.O=P([O-])([O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate?
The InChIKey is INXMYCROAJEVHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H7O3P.Ca.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H2,7,8,9);;1H2/q;+2;/p-2.
What are the key properties of calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate?
calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate has a molecular weight of 214.17 g/mol, XLogP of -1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dioxido-oxo-phenyl-λ5-phosphane;hydrate is sourced from PubChem (CID 66599094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).