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

• ChemBase ID: 83866
• Molecular Formular: C15H24Cl2NO7P
• Molecular Mass: 432.233321
• Monoisotopic Mass: 431.0667441
• SMILES: P(=O)(OCC)(OCC)C(N(C)C)/C=C(/c1ccccc1)\Cl.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.CCOP(=O)(C(N(C)C)/C=C(/c1ccccc1)\Cl)OCC
• InChI: InChI=1S/C15H23ClNO3P.ClHO4/c1-5-19-21(18,20-6-2)15(17(3)4)12-14(16)13-10-8-7-9-11-13;2-1(3,4)5/h7-12,15H,5-6H2,1-4H3;(H,2,3,4,5)
• InChIKey: YLPFHZHXPZSSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203590
• PubChem SID: 162070983
• PubChem CID: 5709358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9522855
• LogD (pH = 7.4): 3.208956
• Log P: 3.2134416
• Molar Refractivity: 88.5087 cm^3
• Polarizability: 34.7595 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true