calcium;strontium;phosphonato phosphate

CaO14P4Sr-4 — CID 22266905

IUPACcalcium;strontium;phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Sr+2]
InChIInChI=1S/Ca.2H4O7P2.Sr/c;2*1-8(2,3)7-9(4,5)6;/h;2*(H2,1,2,3)(H2,4,5,6);/q+2;;;+2/p-8
InChIKeyFWTOACOLDJTMAC-UHFFFAOYSA-F
MW475.58 g/mol
LogP-7.44
Rot. Bonds4

About calcium;strontium;phosphonato phosphate

calcium;strontium;phosphonato phosphate (PubChem CID 22266905) has the molecular formula CaO14P4Sr-4 and a molecular weight of 475.58 g/mol. Its IUPAC name is calcium;strontium;phosphonato phosphate.

Molecular Properties

Compound Namecalcium;strontium;phosphonato phosphate
PubChem CID22266905
Molecular FormulaCaO14P4Sr-4
Molecular Weight475.58 g/mol
Exact Mass475.69
IUPAC Namecalcium;strontium;phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Sr+2]
InChIInChI=1S/Ca.2H4O7P2.Sr/c;2*1-8(2,3)7-9(4,5)6;/h;2*(H2,1,2,3)(H2,4,5,6);/q+2;;;+2/p-8
InChIKeyFWTOACOLDJTMAC-UHFFFAOYSA-F
XLogP-7.44
TPSA271.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 5-7.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

pentacalcium;phosphonato phosphate;diphosphate
CID 53348419
phosphonato phosphate
CID 644102
heptasodium;tetrakis(iron(3+));phosphonato phosphate
CID 56846460
mercury;phosphonato phosphate
CID 157352193
tetrakis(cobalt(3+));phosphonato phosphate
CID 159266783
phosphonato phosphate;decahydrate
CID 22385493
phosphonato phosphate;bis(titanium(4+))
CID 158284224
tetrapotassium;tetrasodium;phosphonato phosphate
CID 19872331
pentasodium;phosphonato phosphate;hydroxide
CID 158792062
pentasodium;phosphonato phosphate;fluoride
CID 23202687
sodium;chromium(3+);phosphonato phosphate
CID 159071425
phosphonato phosphate;tetrakis(thallium(1+))
CID 22764813

Frequently Asked Questions

What is the IUPAC name of calcium;strontium;phosphonato phosphate?
The IUPAC name of calcium;strontium;phosphonato phosphate (CID 22266905) is calcium;strontium;phosphonato phosphate.
What is the SMILES notation for calcium;strontium;phosphonato phosphate?
The canonical SMILES for calcium;strontium;phosphonato phosphate is O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Ca+2].[Sr+2].
What is the InChIKey of calcium;strontium;phosphonato phosphate?
The InChIKey is FWTOACOLDJTMAC-UHFFFAOYSA-F. The full InChI is InChI=1S/Ca.2H4O7P2.Sr/c;2*1-8(2,3)7-9(4,5)6;/h;2*(H2,1,2,3)(H2,4,5,6);/q+2;;;+2/p-8.
What are the key properties of calcium;strontium;phosphonato phosphate?
calcium;strontium;phosphonato phosphate has a molecular weight of 475.58 g/mol, XLogP of -7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;strontium;phosphonato phosphate is sourced from PubChem (CID 22266905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).