diphenyl [({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(3-chlorophenyl)methyl]phosphonate

• ChemBase ID: 96308
• Molecular Formular: C27H20Cl2F3N2O3PS
• Molecular Mass: 611.3992706
• Monoisotopic Mass: 610.02614016
• SMILES: P(=O)(C(c1cccc(c1)Cl)NC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1cccc(c1)Cl)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H20Cl2F3N2O3PS/c28-20-9-7-8-18(16-20)25(34-26(39)33-24-17-19(27(30,31)32)14-15-23(24)29)38(35,36-21-10-3-1-4-11-21)37-22-12-5-2-6-13-22/h1-17,25H,(H2,33,34,39)
• InChIKey: YBRFOKITFYDAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl [({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(3-chlorophenyl)methyl]phosphonate
• IUPAC Traditional name: diphenyl ({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(3-chlorophenyl)methylphosphonate
• Synonyms: diphenyl [(3-chlorophenyl)({[2-chloro-5-(trifluoromethyl)anilino]carbothioyl}amino)methyl]phosphonate

Database IDs

• MDL Number: MFCD00204204
• PubChem SID: 162082957
• PubChem CID: 2781288

CALCULATED PROPERTIES

• Acid pKa: 9.140432
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 9.180381
• LogD (pH = 7.4): 9.172927
• Log P: 9.18048
• Molar Refractivity: 151.6124 cm^3
• Polarizability: 57.905117 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false