(2-formyl-6-methoxyphenoxy)phosphonic acid

• ChemBase ID: 2996
• Molecular Formular: C8H9O6P
• Molecular Mass: 232.127221
• Monoisotopic Mass: 232.01367464
• SMILES: c1ccc(c(c1C=O)OP(=O)(O)O)OC
• Canonical SMILES: COc1cccc(c1OP(=O)(O)O)C=O
• InChI: InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)
• InChIKey: CGEZBCISRKFHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formyl-6-methoxyphenoxy)phosphonic acid
• IUPAC Traditional name: C8H9O6P
• Synonyms: RU78300

Database IDs

• PubChem SID: 46506894; 160966443
• PubChem CID: 5287488

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5911134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8289279
• LogD (pH = 7.4): -2.6872303
• Log P: 0.5706464
• Molar Refractivity: 51.959 cm^3
• Polarizability: 19.837484 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.02
• LOG S: -1.78
• Solubility (Water): 3.87e+00 g/l

DETAILS

DrugBank - DB03306

Drug information: experimental