dimethyl [1-hydroxy-1-(4-iodophenyl)ethyl]phosphonate

• ChemBase ID: 83634
• Molecular Formular: C10H14IO4P
• Molecular Mass: 356.093991
• Monoisotopic Mass: 355.96744356
• SMILES: P(=O)(C(c1ccc(cc1)I)(O)C)(OC)OC
• Canonical SMILES: COP(=O)(C(c1ccc(cc1)I)(O)C)OC
• InChI: InChI=1S/C10H14IO4P/c1-10(12,16(13,14-2)15-3)8-4-6-9(11)7-5-8/h4-7,12H,1-3H3
• InChIKey: HLRANNXGOPOCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [1-hydroxy-1-(4-iodophenyl)ethyl]phosphonate
• IUPAC Traditional name: dimethyl 1-hydroxy-1-(4-iodophenyl)ethylphosphonate
• Synonyms: dimethyl [1-hydroxy-1-(4-iodophenyl)ethyl]phosphonate

Database IDs

• MDL Number: MFCD00662965
• PubChem SID: 162070751
• PubChem CID: 2780644

CALCULATED PROPERTIES

• Acid pKa: 11.609846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6949866
• LogD (pH = 7.4): 2.69496
• Log P: 2.6949868
• Molar Refractivity: 70.5408 cm^3
• Polarizability: 28.312576 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true