3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-2H-chromen-7-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 85388
• Molecular Formular: C19H17Cl2O5PS
• Molecular Mass: 459.280041
• Monoisotopic Mass: 457.99113663
• SMILES: o1c(=O)c(c(c2c1cc(cc2)OP(=S)(OC)OC)C)Cc1ccc(c(c1)Cl)Cl
• Canonical SMILES: COP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccc(c(c1)Cl)Cl)OC
• InChI: InChI=1S/C19H17Cl2O5PS/c1-11-14-6-5-13(26-27(28,23-2)24-3)10-18(14)25-19(22)15(11)8-12-4-7-16(20)17(21)9-12/h4-7,9-10H,8H2,1-3H3
• InChIKey: ZZMKCHFDZIYUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxo-2H-chromen-7-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 3-[(3,4-dichlorophenyl)methyl]-4-methyl-2-oxochromen-7-yl methyl methoxy(sulfanylidene)phosphonite
• Synonyms: 3-(3,4-dichlorobenzyl)-7-[(dimethoxyphosphorothioyl)oxy]-4-methyl-2H-2-chromenone

Database IDs

• MDL Number: MFCD00277553
• PubChem SID: 162072504
• PubChem CID: 2795351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9531274
• LogD (pH = 7.4): 5.9531274
• Log P: 5.9531274
• Molar Refractivity: 114.3026 cm^3
• Polarizability: 45.218353 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false