4-nitrophenyl phenyl methyl(sulfanylidene)phosphonite

• ChemBase ID: 126730
• Molecular Formular: C13H12NO4PS
• Molecular Mass: 309.277441
• Monoisotopic Mass: 309.0224655
• SMILES: S=P(Oc1ccc(cc1)[N+](=O)[O-])(Oc1ccccc1)C
• Canonical SMILES: CP(=S)(Oc1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3
• InChIKey: VCLYJTVFGQHHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl phenyl methyl(sulfanylidene)phosphonite
• IUPAC Traditional name: 4-nitrophenyl phenyl methyl(sulfanylidene)phosphonite
• Synonyms: Colep; Phosphonothioic acid, methyl-, O-(4-nitrophenyl) O-phenyl ester; CP-40294

Database IDs

• CAS Number: 2665-30-7
• PubChem SID: 162221058
• PubChem CID: 17571
• Chemspider ID: 16613
• Wikipedia Title: CP-40294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9624119
• LogD (pH = 7.4): 3.9624119
• Log P: 3.9624119
• Molar Refractivity: 81.0134 cm^3
• Polarizability: 31.647682 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true