(1-borono-2-phenylethyl)phosphonic acid

C8H12BO5P — CID 100963642

IUPAC(1-borono-2-phenylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cc1ccccc1)B(O)O
InChIInChI=1S/C8H12BO5P/c10-9(11)8(15(12,13)14)6-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H2,12,13,14)
InChIKeyYBJHAZVIRMYNSL-UHFFFAOYSA-N
MW229.97 g/mol
LogP-0.21
Rot. Bonds4

About (1-borono-2-phenylethyl)phosphonic acid

(1-borono-2-phenylethyl)phosphonic acid (PubChem CID 100963642) has the molecular formula C8H12BO5P and a molecular weight of 229.97 g/mol. Its IUPAC name is (1-borono-2-phenylethyl)phosphonic acid.

Molecular Properties

Compound Name(1-borono-2-phenylethyl)phosphonic acid
PubChem CID100963642
Molecular FormulaC8H12BO5P
Molecular Weight229.97 g/mol
Exact Mass230.05
IUPAC Name(1-borono-2-phenylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cc1ccccc1)B(O)O
InChIInChI=1S/C8H12BO5P/c10-9(11)8(15(12,13)14)6-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H2,12,13,14)
InChIKeyYBJHAZVIRMYNSL-UHFFFAOYSA-N
XLogP-0.21
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.97
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-borono-2-phenylethyl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid
CID 56977688
[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid
CID 87272137
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
benzylbenzene;phosphoric acid
CID 161249494
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
CID 8022878
potassium;hydride;oxo-(2-phenyl-1-phosphonoethoxy)phosphanium
CID 173336767
bis(1,2-diphenylethyl) hydrogen phosphate
CID 175237263
2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium
CID 157437692
[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid
CID 14210110
(2-diphenylphosphoryl-3-phenylpropyl)benzene
CID 162399003

Frequently Asked Questions

What is the IUPAC name of (1-borono-2-phenylethyl)phosphonic acid?
The IUPAC name of (1-borono-2-phenylethyl)phosphonic acid (CID 100963642) is (1-borono-2-phenylethyl)phosphonic acid.
What is the SMILES notation for (1-borono-2-phenylethyl)phosphonic acid?
The canonical SMILES for (1-borono-2-phenylethyl)phosphonic acid is O=P(O)(O)C(Cc1ccccc1)B(O)O.
What is the InChIKey of (1-borono-2-phenylethyl)phosphonic acid?
The InChIKey is YBJHAZVIRMYNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BO5P/c10-9(11)8(15(12,13)14)6-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H2,12,13,14).
What are the key properties of (1-borono-2-phenylethyl)phosphonic acid?
(1-borono-2-phenylethyl)phosphonic acid has a molecular weight of 229.97 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-borono-2-phenylethyl)phosphonic acid is sourced from PubChem (CID 100963642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).