perchloric acid dimethyl [3-chloro-3-(4-chlorophenyl)-1-(dimethylamino)prop-2-en-1-yl]phosphonate

• ChemBase ID: 79731
• Molecular Formular: C13H19Cl3NO7P
• Molecular Mass: 438.625221
• Monoisotopic Mass: 436.99647162
• SMILES: P(=O)(OC)(OC)C(N(C)C)/C=C(/c1ccc(cc1)Cl)\Cl.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.COP(=O)(C(N(C)C)/C=C(/c1ccc(cc1)Cl)\Cl)OC
• InChI: InChI=1S/C13H18Cl2NO3P.ClHO4/c1-16(2)13(20(17,18-3)19-4)9-12(15)10-5-7-11(14)8-6-10;2-1(3,4)5/h5-9,13H,1-4H3;(H,2,3,4,5)
• InChIKey: RWMFXXKFEVJJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: perchloric acid dimethyl [3-chloro-3-(4-chlorophenyl)-1-(dimethylamino)prop-2-en-1-yl]phosphonate
• IUPAC Traditional name: perchloric acid dimethyl 3-chloro-3-(4-chlorophenyl)-1-(dimethylamino)prop-2-en-1-ylphosphonate
• Synonyms: dimethyl [3-chloro-3-(4-chlorophenyl)-1-(dimethylamino)allyl]phosphonate perchlorate

Database IDs

• MDL Number: MFCD00204879
• PubChem SID: 162044494
• PubChem CID: 5708565

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.8195972
• LogD (pH = 7.4): 3.073637
• Log P: 3.0780616
• Molar Refractivity: 83.8163 cm^3
• Polarizability: 33.002033 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0