bis(barium(2+));hydron;phosphonato phosphate

H8Ba2O21P6 — CID 173080237

IUPACbis(barium(2+));hydron;phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Ba+2].[Ba+2].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/2Ba.3H4O7P2/c;;3*1-8(2,3)7-9(4,5)6/h;;3*(H2,1,2,3)(H2,4,5,6)/q2*+2;;;/p-4
InChIKeyYORFDTUEERXJJD-UHFFFAOYSA-J
MW804.54 g/mol
LogP-9.88
Rot. Bonds6

About bis(barium(2+));hydron;phosphonato phosphate

bis(barium(2+));hydron;phosphonato phosphate (PubChem CID 173080237) has the molecular formula H8Ba2O21P6 and a molecular weight of 804.54 g/mol. Its IUPAC name is bis(barium(2+));hydron;phosphonato phosphate.

Molecular Properties

Compound Namebis(barium(2+));hydron;phosphonato phosphate
PubChem CID173080237
Molecular FormulaH8Ba2O21P6
Molecular Weight804.54 g/mol
Exact Mass805.61
IUPAC Namebis(barium(2+));hydron;phosphonato phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Ba+2].[Ba+2].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/2Ba.3H4O7P2/c;;3*1-8(2,3)7-9(4,5)6/h;;3*(H2,1,2,3)(H2,4,5,6)/q2*+2;;;/p-4
InChIKeyYORFDTUEERXJJD-UHFFFAOYSA-J
XLogP-9.88
TPSA406.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.54
LogP ≤ 5-9.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

hexasodium;hydride;hydron;phosphonato phosphate
CID 173410016
phosphonato phosphate
CID 644102
heptasodium;tetrakis(iron(3+));phosphonato phosphate
CID 56846460
mercury;phosphonato phosphate
CID 157352193
tetrakis(cobalt(3+));phosphonato phosphate
CID 159266783
phosphonato phosphate;decahydrate
CID 22385493
phosphonato phosphate;bis(titanium(4+))
CID 158284224
tetrapotassium;tetrasodium;phosphonato phosphate
CID 19872331
pentasodium;phosphonato phosphate;hydroxide
CID 158792062
pentasodium;phosphonato phosphate;fluoride
CID 23202687
sodium;chromium(3+);phosphonato phosphate
CID 159071425
phosphonato phosphate;tetrakis(thallium(1+))
CID 22764813

Frequently Asked Questions

What is the IUPAC name of bis(barium(2+));hydron;phosphonato phosphate?
The IUPAC name of bis(barium(2+));hydron;phosphonato phosphate (CID 173080237) is bis(barium(2+));hydron;phosphonato phosphate.
What is the SMILES notation for bis(barium(2+));hydron;phosphonato phosphate?
The canonical SMILES for bis(barium(2+));hydron;phosphonato phosphate is O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])[O-].[Ba+2].[Ba+2].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].
What is the InChIKey of bis(barium(2+));hydron;phosphonato phosphate?
The InChIKey is YORFDTUEERXJJD-UHFFFAOYSA-J. The full InChI is InChI=1S/2Ba.3H4O7P2/c;;3*1-8(2,3)7-9(4,5)6/h;;3*(H2,1,2,3)(H2,4,5,6)/q2*+2;;;/p-4.
What are the key properties of bis(barium(2+));hydron;phosphonato phosphate?
bis(barium(2+));hydron;phosphonato phosphate has a molecular weight of 804.54 g/mol, XLogP of -9.88, 6 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(barium(2+));hydron;phosphonato phosphate is sourced from PubChem (CID 173080237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).