3-[oxido(phenyl)phosphoryl]propanoate

C9H9O4P-2 — CID 86314491

IUPAC3-[oxido(phenyl)phosphoryl]propanoate
SMILESO=C([O-])CCP(=O)([O-])c1ccccc1
InChIInChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)/p-2
InChIKeyMORLYCDUFHDZKO-UHFFFAOYSA-L
MW212.14 g/mol
LogP-0.91
Rot. Bonds4

About 3-[oxido(phenyl)phosphoryl]propanoate

3-[oxido(phenyl)phosphoryl]propanoate (PubChem CID 86314491) has the molecular formula C9H9O4P-2 and a molecular weight of 212.14 g/mol. Its IUPAC name is 3-[oxido(phenyl)phosphoryl]propanoate.

Molecular Properties

Compound Name3-[oxido(phenyl)phosphoryl]propanoate
PubChem CID86314491
Molecular FormulaC9H9O4P-2
Molecular Weight212.14 g/mol
Exact Mass212.02
IUPAC Name3-[oxido(phenyl)phosphoryl]propanoate
SMILESO=C([O-])CCP(=O)([O-])c1ccccc1
InChIInChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)/p-2
InChIKeyMORLYCDUFHDZKO-UHFFFAOYSA-L
XLogP-0.91
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 5-0.91
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 3-[oxido(phenyl)phosphoryl]propanoate?
The IUPAC name of 3-[oxido(phenyl)phosphoryl]propanoate (CID 86314491) is 3-[oxido(phenyl)phosphoryl]propanoate.
What is the SMILES notation for 3-[oxido(phenyl)phosphoryl]propanoate?
The canonical SMILES for 3-[oxido(phenyl)phosphoryl]propanoate is O=C([O-])CCP(=O)([O-])c1ccccc1.
What is the InChIKey of 3-[oxido(phenyl)phosphoryl]propanoate?
The InChIKey is MORLYCDUFHDZKO-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)/p-2.
What are the key properties of 3-[oxido(phenyl)phosphoryl]propanoate?
3-[oxido(phenyl)phosphoryl]propanoate has a molecular weight of 212.14 g/mol, XLogP of -0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxido(phenyl)phosphoryl]propanoate is sourced from PubChem (CID 86314491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).