2-phosphonatooxyethyl phosphate

C2H4O8P2-4 — CID 22721325

IUPAC2-phosphonatooxyethyl phosphate
SMILESO=P([O-])([O-])OCCOP(=O)([O-])[O-]
InChIInChI=1S/C2H8O8P2/c3-11(4,5)9-1-2-10-12(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)/p-4
InChIKeyZYQRJZOMRGLPMK-UHFFFAOYSA-J
MW217.99 g/mol
LogP-3.32
Rot. Bonds5

About 2-phosphonatooxyethyl phosphate

2-phosphonatooxyethyl phosphate (PubChem CID 22721325) has the molecular formula C2H4O8P2-4 and a molecular weight of 217.99 g/mol. Its IUPAC name is 2-phosphonatooxyethyl phosphate.

Molecular Properties

Compound Name2-phosphonatooxyethyl phosphate
PubChem CID22721325
Molecular FormulaC2H4O8P2-4
Molecular Weight217.99 g/mol
Exact Mass217.94
IUPAC Name2-phosphonatooxyethyl phosphate
SMILESO=P([O-])([O-])OCCOP(=O)([O-])[O-]
InChIInChI=1S/C2H8O8P2/c3-11(4,5)9-1-2-10-12(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)/p-4
InChIKeyZYQRJZOMRGLPMK-UHFFFAOYSA-J
XLogP-3.32
TPSA144.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.99
LogP ≤ 5-3.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-ethoxyethyl phosphate
CID 139597529
propyl phosphate;bis(tetramethylphosphanium)
CID 87474534
CID 157010254
CID 157010254
butyl phosphate;titanium(2+)
CID 141032733
disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
CID 171699407
tetrasodium ethyl phosphate
CID 141178132
disodium;fluoromethyl phosphate
CID 59669328
disodium;ethyl phosphate
CID 11970393
dipotassium;tetradecyl phosphate
CID 11089999
calcium tetradecyl phosphate
CID 172742428
dipotassium;octyl phosphate
CID 29394
calcium;sodium;pentadecyl phosphate
CID 172731404

Frequently Asked Questions

What is the IUPAC name of 2-phosphonatooxyethyl phosphate?
The IUPAC name of 2-phosphonatooxyethyl phosphate (CID 22721325) is 2-phosphonatooxyethyl phosphate.
What is the SMILES notation for 2-phosphonatooxyethyl phosphate?
The canonical SMILES for 2-phosphonatooxyethyl phosphate is O=P([O-])([O-])OCCOP(=O)([O-])[O-].
What is the InChIKey of 2-phosphonatooxyethyl phosphate?
The InChIKey is ZYQRJZOMRGLPMK-UHFFFAOYSA-J. The full InChI is InChI=1S/C2H8O8P2/c3-11(4,5)9-1-2-10-12(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)/p-4.
What are the key properties of 2-phosphonatooxyethyl phosphate?
2-phosphonatooxyethyl phosphate has a molecular weight of 217.99 g/mol, XLogP of -3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonatooxyethyl phosphate is sourced from PubChem (CID 22721325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).