phenoxyphosphonic acid

• ChemBase ID: 2989
• Molecular Formular: C6H7O4P
• Molecular Mass: 174.091141
• Monoisotopic Mass: 174.00819533
• SMILES: OP(=O)(O)Oc1ccccc1
• Canonical SMILES: OP(=O)(Oc1ccccc1)O
• InChI: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
• InChIKey: CMPQUABWPXYYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenoxyphosphonic acid
• IUPAC Traditional name: phenylphosphate
• Synonyms: Phenylphosphate

Database IDs

• PubChem SID: 46506113; 160966436
• PubChem CID: 12793

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7889353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3649237
• LogD (pH = 7.4): -2.0936472
• Log P: 1.0158154
• Molar Refractivity: 38.9118 cm^3
• Polarizability: 15.305311 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.67
• LOG S: -1.36
• Solubility (Water): 7.64e+00 g/l

DETAILS

DrugBank - DB03298

Drug information: experimental