phosphono 3-phenylpropanoate

C9H11O5P — CID 57243225

IUPACphosphono 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C9H11O5P/c10-9(14-15(11,12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13)
InChIKeyOKQWYQFWAPFBBI-UHFFFAOYSA-N
MW230.16 g/mol
LogP1.26
Rot. Bonds4

About phosphono 3-phenylpropanoate

phosphono 3-phenylpropanoate (PubChem CID 57243225) has the molecular formula C9H11O5P and a molecular weight of 230.16 g/mol. Its IUPAC name is phosphono 3-phenylpropanoate.

Molecular Properties

Compound Namephosphono 3-phenylpropanoate
PubChem CID57243225
Molecular FormulaC9H11O5P
Molecular Weight230.16 g/mol
Exact Mass230.03
IUPAC Namephosphono 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C9H11O5P/c10-9(14-15(11,12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13)
InChIKeyOKQWYQFWAPFBBI-UHFFFAOYSA-N
XLogP1.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-phenylethylbenzene;phosphono dihydrogen phosphate
CID 174463104
azane;benzyl 3-phenylpropanoate
CID 175136325
carbamoyl 3-phenylpropanoate
CID 56614916
CID 70464798
CID 70464798
propanoyl 3-phenylpropanoate
CID 19437711
[hydroxy(2-phenylethyl)phosphoryl]formic acid
CID 69405500
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
dichloromethyl 3-phenylpropanoate
CID 174396202
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
(1-hydroxycyclobutyl) 3-phenylpropanoate
CID 175188270
2-bromoethyl 3-phenylpropanoate
CID 101450584

Frequently Asked Questions

What is the IUPAC name of phosphono 3-phenylpropanoate?
The IUPAC name of phosphono 3-phenylpropanoate (CID 57243225) is phosphono 3-phenylpropanoate.
What is the SMILES notation for phosphono 3-phenylpropanoate?
The canonical SMILES for phosphono 3-phenylpropanoate is O=C(CCc1ccccc1)OP(=O)(O)O.
What is the InChIKey of phosphono 3-phenylpropanoate?
The InChIKey is OKQWYQFWAPFBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O5P/c10-9(14-15(11,12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13).
What are the key properties of phosphono 3-phenylpropanoate?
phosphono 3-phenylpropanoate has a molecular weight of 230.16 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 3-phenylpropanoate is sourced from PubChem (CID 57243225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).