calcium bis(dihydrogen phosphate)

H4CaO8P2 — CID 24454

IUPACcalcium bis(dihydrogen phosphate)
SMILESO=P([O-])(O)O.O=P([O-])(O)O.[Ca+2]
InChIInChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2
InChIKeyYYRMJZQKEFZXMX-UHFFFAOYSA-L
MW234.05 g/mol
LogP-3.50
Rot. Bonds

About calcium bis(dihydrogen phosphate)

calcium bis(dihydrogen phosphate) (PubChem CID 24454) has the molecular formula H4CaO8P2 and a molecular weight of 234.05 g/mol. Its IUPAC name is calcium bis(dihydrogen phosphate).

Molecular Properties

Compound Namecalcium bis(dihydrogen phosphate)
PubChem CID24454
Molecular FormulaH4CaO8P2
Molecular Weight234.05 g/mol
Exact Mass233.90
IUPAC Namecalcium bis(dihydrogen phosphate)
SMILESO=P([O-])(O)O.O=P([O-])(O)O.[Ca+2]
InChIInChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2
InChIKeyYYRMJZQKEFZXMX-UHFFFAOYSA-L
XLogP-3.50
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 5-3.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 bis(dihydrogen phosphate)?
The IUPAC name of calcium bis(dihydrogen phosphate) (CID 24454) is calcium bis(dihydrogen phosphate).
What is the SMILES notation for calcium bis(dihydrogen phosphate)?
The canonical SMILES for calcium bis(dihydrogen phosphate) is O=P([O-])(O)O.O=P([O-])(O)O.[Ca+2].
What is the InChIKey of calcium bis(dihydrogen phosphate)?
The InChIKey is YYRMJZQKEFZXMX-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2.
What are the key properties of calcium bis(dihydrogen phosphate)?
calcium bis(dihydrogen phosphate) has a molecular weight of 234.05 g/mol, XLogP of -3.50, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(dihydrogen phosphate) is sourced from PubChem (CID 24454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).