calcium dioxido hydrogen phosphate

HCaO6P — CID 174452790

IUPACcalcium dioxido hydrogen phosphate
SMILESO=P(O)(O[O-])O[O-].[Ca+2]
InChIInChI=1S/Ca.H3O6P/c;1-5-7(3,4)6-2/h;1-2H,(H,3,4)/q+2;/p-2
InChIKeyVZXCUEKEXOGHKJ-UHFFFAOYSA-L
MW168.05 g/mol
LogP-2.71
Rot. Bonds2

About calcium dioxido hydrogen phosphate

calcium dioxido hydrogen phosphate (PubChem CID 174452790) has the molecular formula HCaO6P and a molecular weight of 168.05 g/mol. Its IUPAC name is calcium dioxido hydrogen phosphate.

Molecular Properties

Compound Namecalcium dioxido hydrogen phosphate
PubChem CID174452790
Molecular FormulaHCaO6P
Molecular Weight168.05 g/mol
Exact Mass167.91
IUPAC Namecalcium dioxido hydrogen phosphate
SMILESO=P(O)(O[O-])O[O-].[Ca+2]
InChIInChI=1S/Ca.H3O6P/c;1-5-7(3,4)6-2/h;1-2H,(H,3,4)/q+2;/p-2
InChIKeyVZXCUEKEXOGHKJ-UHFFFAOYSA-L
XLogP-2.71
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.05
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diazanium;oxido hydrogen phosphate
CID 11491954
hexakis(dihydrogen phosphate);molybdenum
CID 18504359
calcium;copper;hydrogen phosphate
CID 14367930
triacontacalcium;phosphoric acid;icosaphosphate
CID 173080509
dinitro hydrogen phosphate
CID 18673450
molybdenum;phosphoric acid;zirconium
CID 173324853
dicalcium;hydron;phosphoric acid
CID 173008469
calcium;phosphoric acid;hydrate
CID 170923527
undecacalcium;hydride;phosphoric acid
CID 173326872
calcium;hydron;phosphoric acid
CID 172996897
calcium;sodium;dihydrogen phosphate;dichloride
CID 174783945
calcium;sodium;phosphoric acid;phosphate
CID 173179477

Frequently Asked Questions

What is the IUPAC name of calcium dioxido hydrogen phosphate?
The IUPAC name of calcium dioxido hydrogen phosphate (CID 174452790) is calcium dioxido hydrogen phosphate.
What is the SMILES notation for calcium dioxido hydrogen phosphate?
The canonical SMILES for calcium dioxido hydrogen phosphate is O=P(O)(O[O-])O[O-].[Ca+2].
What is the InChIKey of calcium dioxido hydrogen phosphate?
The InChIKey is VZXCUEKEXOGHKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H3O6P/c;1-5-7(3,4)6-2/h;1-2H,(H,3,4)/q+2;/p-2.
What are the key properties of calcium dioxido hydrogen phosphate?
calcium dioxido hydrogen phosphate has a molecular weight of 168.05 g/mol, XLogP of -2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium dioxido hydrogen phosphate is sourced from PubChem (CID 174452790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).