4-chloro-2-methylphenyl N-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]carbamate

• ChemBase ID: 81572
• Molecular Formular: C12H17ClNO4PS
• Molecular Mass: 337.759441
• Monoisotopic Mass: 337.03044334
• SMILES: P(=S)(NC(=O)Oc1ccc(cc1C)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=S)(NC(=O)Oc1ccc(cc1C)Cl)OCC
• InChI: InChI=1S/C12H17ClNO4PS/c1-4-16-19(20,17-5-2)14-12(15)18-11-7-6-10(13)8-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,15,20)
• InChIKey: AODFMUAVGDIZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylphenyl N-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]carbamate
• IUPAC Traditional name: 4-chloro-2-methylphenyl N-[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]carbamate
• Synonyms: 4-Chloro-2-methylphenyl diethoxythiophosphinyl carbamate

Database IDs

• MDL Number: MFCD00122119
• PubChem SID: 162068691
• PubChem CID: 2777463

CALCULATED PROPERTIES

• Acid pKa: 6.3929877
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.101755
• LogD (pH = 7.4): 3.4342232
• Log P: 4.1477513
• Molar Refractivity: 83.4531 cm^3
• Polarizability: 33.169685 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true