ethyl 4-{[(diphenylphosphoroso)methanethioyl]amino}benzoate

• ChemBase ID: 80804
• Molecular Formular: C22H20NO3PS
• Molecular Mass: 409.437861
• Monoisotopic Mass: 409.09015114
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20NO3PS/c1-2-26-21(24)17-13-15-18(16-14-17)23-22(28)27(25,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,23,28)
• InChIKey: RVBZPMBZIUFYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(diphenylphosphoroso)methanethioyl]amino}benzoate
• IUPAC Traditional name: ethyl 4-{[(diphenylphosphoroso)methanethioyl]amino}benzoate
• Synonyms: ethyl 4-{[(diphenylphosphoryl)carbothioyl]amino}benzoate

Database IDs

• MDL Number: MFCD00118028
• PubChem SID: 162067924
• PubChem CID: 2776616

CALCULATED PROPERTIES

• Acid pKa: 5.3247313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8009186
• LogD (pH = 7.4): 4.6907563
• Log P: 6.183
• Molar Refractivity: 117.854 cm^3
• Polarizability: 45.617516 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false