(2-formylphenoxy)phosphonic acid

• ChemBase ID: 1714
• Molecular Formular: C7H7O5P
• Molecular Mass: 202.101241
• Monoisotopic Mass: 202.00310995
• SMILES: c1cccc(c1C=O)OP(=O)(O)O
• Canonical SMILES: O=Cc1ccccc1OP(=O)(O)O
• InChI: InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)
• InChIKey: BYNSFVCWJXZPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formylphenoxy)phosphonic acid
• IUPAC Traditional name: C7H7O5P
• Synonyms: RU78262

Database IDs

• PubChem SID: 160965170; 46507112
• PubChem CID: 5287463

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7544954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6552594
• LogD (pH = 7.4): -2.4012866
• Log P: 0.7283177
• Molar Refractivity: 45.4958 cm^3
• Polarizability: 17.271482 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.04
• LOG S: -1.66
• Solubility (Water): 4.44e+00 g/l

DETAILS

DrugBank - DB01947

Drug information: experimental