barium(2+);ethyl phosphate

C2H5BaO4P — CID 12691393

IUPACbarium(2+);ethyl phosphate
SMILESCCOP(=O)([O-])[O-].[Ba+2]
InChIInChI=1S/C2H7O4P.Ba/c1-2-6-7(3,4)5;/h2H2,1H3,(H2,3,4,5);/q;+2/p-2
InChIKeyLJRSIPROBKEVDA-UHFFFAOYSA-L
MW261.36 g/mol
LogP-1.53
Rot. Bonds2

About barium(2+);ethyl phosphate

barium(2+);ethyl phosphate (PubChem CID 12691393) has the molecular formula C2H5BaO4P and a molecular weight of 261.36 g/mol. Its IUPAC name is barium(2+);ethyl phosphate.

Molecular Properties

Compound Namebarium(2+);ethyl phosphate
PubChem CID12691393
Molecular FormulaC2H5BaO4P
Molecular Weight261.36 g/mol
Exact Mass261.90
IUPAC Namebarium(2+);ethyl phosphate
SMILESCCOP(=O)([O-])[O-].[Ba+2]
InChIInChI=1S/C2H7O4P.Ba/c1-2-6-7(3,4)5;/h2H2,1H3,(H2,3,4,5);/q;+2/p-2
InChIKeyLJRSIPROBKEVDA-UHFFFAOYSA-L
XLogP-1.53
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 5-1.53
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 barium(2+);ethyl phosphate?
The IUPAC name of barium(2+);ethyl phosphate (CID 12691393) is barium(2+);ethyl phosphate.
What is the SMILES notation for barium(2+);ethyl phosphate?
The canonical SMILES for barium(2+);ethyl phosphate is CCOP(=O)([O-])[O-].[Ba+2].
What is the InChIKey of barium(2+);ethyl phosphate?
The InChIKey is LJRSIPROBKEVDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H7O4P.Ba/c1-2-6-7(3,4)5;/h2H2,1H3,(H2,3,4,5);/q;+2/p-2.
What are the key properties of barium(2+);ethyl phosphate?
barium(2+);ethyl phosphate has a molecular weight of 261.36 g/mol, XLogP of -1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);ethyl phosphate is sourced from PubChem (CID 12691393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).