phosphate octahydrate

H16O12P-3 — CID 22485829

IUPACphosphate octahydrate
SMILESO.O.O.O.O.O.O.O.O=P([O-])([O-])[O-]
InChIInChI=1S/H3O4P.8H2O/c1-5(2,3)4;;;;;;;;/h(H3,1,2,3,4);8*1H2/p-3
InChIKeyXCQXYBNJUDVLML-UHFFFAOYSA-K
MW239.09 g/mol
LogP-9.42
Rot. Bonds

About phosphate octahydrate

phosphate octahydrate (PubChem CID 22485829) has the molecular formula H16O12P-3 and a molecular weight of 239.09 g/mol. Its IUPAC name is phosphate octahydrate.

Molecular Properties

Compound Namephosphate octahydrate
PubChem CID22485829
Molecular FormulaH16O12P-3
Molecular Weight239.09 g/mol
Exact Mass239.04
IUPAC Namephosphate octahydrate
SMILESO.O.O.O.O.O.O.O.O=P([O-])([O-])[O-]
InChIInChI=1S/H3O4P.8H2O/c1-5(2,3)4;;;;;;;;/h(H3,1,2,3,4);8*1H2/p-3
InChIKeyXCQXYBNJUDVLML-UHFFFAOYSA-K
XLogP-9.42
TPSA338.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.09
LogP ≤ 5-9.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trisodium;phosphate;dodecahydrate
CID 516998
octacalcium;phosphate;pentahydrate
CID 22051766
tris(iron(2+));diphosphate;dihydrate
CID 162235567
zirconium(3+);phosphate;hydrate
CID 173357752
cerium(3+);phosphate;dihydrate
CID 158488180
tris(titanium(4+));tetraphosphate;dihydrate
CID 172694967
trisodium;phosphate;pentahydrate
CID 19993446
azanium;calcium;phosphate;hydrate
CID 19878656
iron(4+);hydroxide;phosphate;hydrate
CID 173185954
CID 22993124
CID 22993124
calcium;potassium;phosphate;hydrate
CID 142707779
erbium(3+);yttrium(3+);diphosphate;hydrate
CID 173185907

Frequently Asked Questions

What is the IUPAC name of phosphate octahydrate?
The IUPAC name of phosphate octahydrate (CID 22485829) is phosphate octahydrate.
What is the SMILES notation for phosphate octahydrate?
The canonical SMILES for phosphate octahydrate is O.O.O.O.O.O.O.O.O=P([O-])([O-])[O-].
What is the InChIKey of phosphate octahydrate?
The InChIKey is XCQXYBNJUDVLML-UHFFFAOYSA-K. The full InChI is InChI=1S/H3O4P.8H2O/c1-5(2,3)4;;;;;;;;/h(H3,1,2,3,4);8*1H2/p-3.
What are the key properties of phosphate octahydrate?
phosphate octahydrate has a molecular weight of 239.09 g/mol, XLogP of -9.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphate octahydrate is sourced from PubChem (CID 22485829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).