[phenyl(phosphono)methyl]phosphonic acid

• ChemBase ID: 2619
• Molecular Formular: C7H10O6P2
• Molecular Mass: 252.098222
• Monoisotopic Mass: 251.9952613
• SMILES: OP(=O)(O)C(c1ccccc1)P(=O)(O)O
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)c1ccccc1)O
• InChI: InChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
• InChIKey: FRLTXWJJMCIUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [phenyl(phosphono)methyl]phosphonic acid
• IUPAC Traditional name: phenyl(phosphono)methylphosphonic acid
• Synonyms: RU78783

Database IDs

• PubChem SID: 160966068; 46505266
• PubChem CID: 447537

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1344327
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.0866146
• LogD (pH = 7.4): -5.2590127
• Log P: -0.49395093
• Molar Refractivity: 52.4496 cm^3
• Polarizability: 20.848005 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -1.48
• Solubility (Water): 8.42e+00 g/l

DETAILS

DrugBank - DB02908

Drug information: experimental