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

• ChemBase ID: 83865
• Molecular Formular: C14H22Cl2NO7P
• Molecular Mass: 418.206741
• Monoisotopic Mass: 417.05109404
• SMILES: P(=O)(OC)(OC)C(N(C)C)/C=C(/c1ccc(cc1)C)\Cl.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.COP(=O)(C(N(C)C)/C=C(/c1ccc(cc1)C)\Cl)OC
• InChI: InChI=1S/C14H21ClNO3P.ClHO4/c1-11-6-8-12(9-7-11)13(15)10-14(16(2)3)20(17,18-4)19-5;2-1(3,4)5/h6-10,14H,1-5H3;(H,2,3,4,5)
• InChIKey: DEERBLHSUDCNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203589
• PubChem SID: 162070982
• PubChem CID: 5709356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7448127
• LogD (pH = 7.4): 3.0090177
• Log P: 3.0136805
• Molar Refractivity: 84.0527 cm^3
• Polarizability: 32.84785 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true