perchloric acid dimethyl [3-chloro-1-(dimethylamino)-3-phenylprop-2-en-1-yl]phosphonate

• ChemBase ID: 83733
• Molecular Formular: C13H20Cl2NO7P
• Molecular Mass: 404.180161
• Monoisotopic Mass: 403.03544398
• SMILES: P(=O)(OC)(OC)C(N(C)C)/C=C(/c1ccccc1)\Cl.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.COP(=O)(C(N(C)C)/C=C(/c1ccccc1)\Cl)OC
• InChI: InChI=1S/C13H19ClNO3P.ClHO4/c1-15(2)13(19(16,17-3)18-4)10-12(14)11-8-6-5-7-9-11;2-1(3,4)5/h5-10,13H,1-4H3;(H,2,3,4,5)
• InChIKey: RWBOBDXYYRDXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: perchloric acid dimethyl [3-chloro-1-(dimethylamino)-3-phenylprop-2-en-1-yl]phosphonate
• IUPAC Traditional name: perchloric acid dimethyl 3-chloro-1-(dimethylamino)-3-phenylprop-2-en-1-ylphosphonate
• Synonyms: dimethyl [3-chloro-1-(dimethylamino)-3-phenylallyl]phosphonate perchlorate

Database IDs

• MDL Number: MFCD00178938
• PubChem SID: 162070850
• PubChem CID: 5709302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2523568
• LogD (pH = 7.4): 2.5093796
• Log P: 2.5138736
• Molar Refractivity: 79.0115 cm^3
• Polarizability: 31.088343 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true