phosphate

O4P-3 — CID 1061

IUPACphosphate
SMILESO=P([O-])([O-])[O-]
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
MW94.97 g/mol
LogP-2.82
Rot. Bonds

About phosphate

phosphate (PubChem CID 1061) has the molecular formula O4P-3 and a molecular weight of 94.97 g/mol. Its IUPAC name is phosphate.

Molecular Properties

Compound Namephosphate
PubChem CID1061
Molecular FormulaO4P-3
Molecular Weight94.97 g/mol
Exact Mass94.96
IUPAC Namephosphate
SMILESO=P([O-])([O-])[O-]
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
XLogP-2.82
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.97
LogP ≤ 5-2.82
H-Bond Donors ≤ 50
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 phosphate?
The IUPAC name of phosphate (CID 1061) is phosphate.
What is the SMILES notation for phosphate?
The canonical SMILES for phosphate is O=P([O-])([O-])[O-].
What is the InChIKey of phosphate?
The InChIKey is NBIIXXVUZAFLBC-UHFFFAOYSA-K. The full InChI is InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3.
What are the key properties of phosphate?
phosphate has a molecular weight of 94.97 g/mol, XLogP of -2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphate is sourced from PubChem (CID 1061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).