phosphonato phosphate

O7P2-4 — CID 644102

IUPACphosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-]
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-J
MW173.94 g/mol
LogP-3.34
Rot. Bonds2

About phosphonato phosphate

phosphonato phosphate (PubChem CID 644102) has the molecular formula O7P2-4 and a molecular weight of 173.94 g/mol. Its IUPAC name is phosphonato phosphate.

Molecular Properties

Compound Namephosphonato phosphate
PubChem CID644102
Molecular FormulaO7P2-4
Molecular Weight173.94 g/mol
Exact Mass173.91
IUPAC Namephosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-]
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-J
XLogP-3.34
TPSA135.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.94
LogP ≤ 5-3.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(cobalt(3+));phosphonato phosphate
CID 159266783
phosphonato phosphate;bis(titanium(4+))
CID 158284224
phosphonato phosphate;decahydrate
CID 22385493
tetrapotassium;tetrasodium;phosphonato phosphate
CID 19872331
pentasodium;phosphonato phosphate;hydroxide
CID 158792062
pentasodium;phosphonato phosphate;fluoride
CID 23202687
heptasodium;tetrakis(iron(3+));phosphonato phosphate
CID 56846460
mercury;phosphonato phosphate
CID 157352193
sodium;chromium(3+);phosphonato phosphate
CID 159071425
phosphonato phosphate;tetrakis(thallium(1+))
CID 22764813
copper;disodium;phosphonato phosphate
CID 173106560
calcium;strontium;phosphonato phosphate
CID 22266905

Frequently Asked Questions

What is the IUPAC name of phosphonato phosphate?
The IUPAC name of phosphonato phosphate (CID 644102) is phosphonato phosphate.
What is the SMILES notation for phosphonato phosphate?
The canonical SMILES for phosphonato phosphate is O=P([O-])([O-])OP(=O)([O-])[O-].
What is the InChIKey of phosphonato phosphate?
The InChIKey is XPPKVPWEQAFLFU-UHFFFAOYSA-J. The full InChI is InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4.
What are the key properties of phosphonato phosphate?
phosphonato phosphate has a molecular weight of 173.94 g/mol, XLogP of -3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonato phosphate is sourced from PubChem (CID 644102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).