2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-(3-chloro-4-methylphenyl)carbamate

• ChemBase ID: 83392
• Molecular Formular: C12H14Cl4NO5P
• Molecular Mass: 425.029021
• Monoisotopic Mass: 422.9363699
• SMILES: P(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cc(c(cc1)C)Cl)(OC)OC
• Canonical SMILES: COP(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1ccc(c(c1)Cl)C)OC
• InChI: InChI=1S/C12H14Cl4NO5P/c1-7-4-5-8(6-9(7)13)17-11(18)22-10(12(14,15)16)23(19,20-2)21-3/h4-6,10H,1-3H3,(H,17,18)
• InChIKey: KKBSKHLDQZQHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-(3-chloro-4-methylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-(3-chloro-4-methylphenyl)carbamate
• Synonyms: dimethyl (2,2,2-trichloro-1-{[(3-chloro-4-methylanilino)carbonyl]oxy}ethyl)phosphonate

Database IDs

• MDL Number: MFCD00100257
• PubChem SID: 162070510
• PubChem CID: 2780216

CALCULATED PROPERTIES

• Acid pKa: 13.001416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.626347
• LogD (pH = 7.4): 4.626346
• Log P: 4.626347
• Molar Refractivity: 91.7211 cm^3
• Polarizability: 35.694565 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true