dimethyl [3-chloro-3-(4-chlorophenyl)-1-hydroxyprop-2-en-1-yl]phosphonate

• ChemBase ID: 83859
• Molecular Formular: C11H13Cl2O4P
• Molecular Mass: 311.098281
• Monoisotopic Mass: 309.99285089
• SMILES: P(=O)(C(/C=C(/c1ccc(cc1)Cl)\Cl)O)(OC)OC
• Canonical SMILES: COP(=O)(C(/C=C(/c1ccc(cc1)Cl)\Cl)O)OC
• InChI: InChI=1S/C11H13Cl2O4P/c1-16-18(15,17-2)11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7,11,14H,1-2H3
• InChIKey: CNONALSSANSMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [3-chloro-3-(4-chlorophenyl)-1-hydroxyprop-2-en-1-yl]phosphonate
• IUPAC Traditional name: dimethyl 3-chloro-3-(4-chlorophenyl)-1-hydroxyprop-2-en-1-ylphosphonate
• Synonyms: dimethyl [3-chloro-3-(4-chlorophenyl)-1-hydroxyallyl]phosphonate

Database IDs

• MDL Number: MFCD00180190
• PubChem SID: 162070976
• PubChem CID: 5473093

CALCULATED PROPERTIES

• Acid pKa: 11.968628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3852491
• LogD (pH = 7.4): 2.3852375
• Log P: 2.3852491
• Molar Refractivity: 72.0895 cm^3
• Polarizability: 28.499159 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true