(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid

C10H15O5P — CID 56977688

IUPAC(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid
SMILESO=P(O)(O)C(Cc1ccccc1)CC(O)O
InChIInChI=1S/C10H15O5P/c11-10(12)7-9(16(13,14)15)6-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H2,13,14,15)
InChIKeyFOZPNCMHRLOAIO-UHFFFAOYSA-N
MW246.20 g/mol
LogP0.48
Rot. Bonds5

About (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid

(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid (PubChem CID 56977688) has the molecular formula C10H15O5P and a molecular weight of 246.20 g/mol. Its IUPAC name is (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid
PubChem CID56977688
Molecular FormulaC10H15O5P
Molecular Weight246.20 g/mol
Exact Mass246.07
IUPAC Name(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid
SMILESO=P(O)(O)C(Cc1ccccc1)CC(O)O
InChIInChI=1S/C10H15O5P/c11-10(12)7-9(16(13,14)15)6-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H2,13,14,15)
InChIKeyFOZPNCMHRLOAIO-UHFFFAOYSA-N
XLogP0.48
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-diphenylphosphoryl-3-phenylpropyl)benzene
CID 162399003
(1-borono-2-phenylethyl)phosphonic acid
CID 100963642
[(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
1-phenylmethoxyethylphosphonic acid
CID 174787824
(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
1,6-diphenylhexane-2,5-diol
CID 15072586

Frequently Asked Questions

What is the IUPAC name of (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid?
The IUPAC name of (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid (CID 56977688) is (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid.
What is the SMILES notation for (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid?
The canonical SMILES for (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid is O=P(O)(O)C(Cc1ccccc1)CC(O)O.
What is the InChIKey of (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid?
The InChIKey is FOZPNCMHRLOAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O5P/c11-10(12)7-9(16(13,14)15)6-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H2,13,14,15).
What are the key properties of (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid?
(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid has a molecular weight of 246.20 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid is sourced from PubChem (CID 56977688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).