azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid

C9H15NO5P+ — CID 21123143

IUPACazanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
SMILESO=C(CP(=O)(O)O)OCc1ccccc1.[NH4+]
InChIInChI=1S/C9H11O5P.H3N/c10-9(7-15(11,12)13)14-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,11,12,13);1H3/p+1
InChIKeyQSAWBEUHJGHROK-UHFFFAOYSA-O
MW248.19 g/mol
LogP1.28
Rot. Bonds4

About azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid

azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid (PubChem CID 21123143) has the molecular formula C9H15NO5P+ and a molecular weight of 248.19 g/mol. Its IUPAC name is azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid.

Molecular Properties

Compound Nameazanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
PubChem CID21123143
Molecular FormulaC9H15NO5P+
Molecular Weight248.19 g/mol
Exact Mass248.07
IUPAC Nameazanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
SMILESO=C(CP(=O)(O)O)OCc1ccccc1.[NH4+]
InChIInChI=1S/C9H11O5P.H3N/c10-9(7-15(11,12)13)14-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,11,12,13);1H3/p+1
InChIKeyQSAWBEUHJGHROK-UHFFFAOYSA-O
XLogP1.28
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
benzyl 2-aminoacetate
CID 122130027
(3-oxo-3-phenylmethoxypropoxy)phosphonamidic acid
CID 154500880
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-chloroacetate
CID 8786
benzyl 2-dimethylphosphoryloxyacetate
CID 59427280
dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl propanoate;hydrochloride
CID 140986165
1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate
CID 57186966
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid?
The IUPAC name of azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid (CID 21123143) is azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid.
What is the SMILES notation for azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid?
The canonical SMILES for azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid is O=C(CP(=O)(O)O)OCc1ccccc1.[NH4+].
What is the InChIKey of azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid?
The InChIKey is QSAWBEUHJGHROK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11O5P.H3N/c10-9(7-15(11,12)13)14-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,11,12,13);1H3/p+1.
What are the key properties of azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid?
azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid has a molecular weight of 248.19 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid is sourced from PubChem (CID 21123143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).