(2,6-diformyl-4-methylphenoxy)phosphonic acid

• ChemBase ID: 3471
• Molecular Formular: C9H9O6P
• Molecular Mass: 244.137921
• Monoisotopic Mass: 244.01367464
• SMILES: c1c(cc(c(c1C=O)OP(=O)(O)O)C=O)C
• Canonical SMILES: O=Cc1cc(C)cc(c1OP(=O)(O)O)C=O
• InChI: InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)
• InChIKey: NAYNUXXSJZLKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-diformyl-4-methylphenoxy)phosphonic acid
• IUPAC Traditional name: C9H9O6P
• Synonyms: RU78299

Database IDs

• PubChem SID: 46506853; 160966910
• PubChem CID: 5287465

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.726828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4317235
• LogD (pH = 7.4): -2.1934626
• Log P: 0.95424145
• Molar Refractivity: 57.121 cm^3
• Polarizability: 20.97506 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.19
• LOG S: -2.32
• Solubility (Water): 1.17e+00 g/l

DETAILS

DrugBank - DB03828

Drug information: experimental