diphenyl [({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(2,4-dichlorophenyl)methyl]phosphonate

• ChemBase ID: 96307
• Molecular Formular: C27H19Cl3F3N2O3PS
• Molecular Mass: 645.8443306
• Monoisotopic Mass: 643.98716781
• SMILES: P(=O)(C(c1ccc(cc1Cl)Cl)NC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1Cl)Cl)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H19Cl3F3N2O3PS/c28-18-12-13-21(23(30)16-18)25(35-26(40)34-24-15-17(27(31,32)33)11-14-22(24)29)39(36,37-19-7-3-1-4-8-19)38-20-9-5-2-6-10-20/h1-16,25H,(H2,34,35,40)
• InChIKey: XPLWGTFXLWAOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl [({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(2,4-dichlorophenyl)methyl]phosphonate
• IUPAC Traditional name: diphenyl ({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(2,4-dichlorophenyl)methylphosphonate
• Synonyms: diphenyl [({[2-chloro-5-(trifluoromethyl)anilino]carbothioyl}amino)(2,4-dichlorophenyl)methyl]phosphonate

Database IDs

• MDL Number: MFCD00204199
• PubChem SID: 162082956
• PubChem CID: 2781286

CALCULATED PROPERTIES

• Acid pKa: 9.136789
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 9.744569
• LogD (pH = 7.4): 9.737052
• Log P: 9.744668
• Molar Refractivity: 156.4172 cm^3
• Polarizability: 59.84792 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false