3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-4-propyl-2H-chromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 96321
• Molecular Formular: C23H25ClFO5PS
• Molecular Mass: 498.9317642
• Monoisotopic Mass: 498.08328743
• SMILES: o1c(=O)c(c(c2c1cc(cc2)OP(=S)(OCC)OCC)CCC)Cc1c(cccc1Cl)F
• Canonical SMILES: CCCc1c2ccc(cc2oc(=O)c1Cc1c(F)cccc1Cl)OP(=S)(OCC)OCC
• InChI: InChI=1S/C23H25ClFO5PS/c1-4-8-16-17-12-11-15(30-31(32,27-5-2)28-6-3)13-22(17)29-23(26)18(16)14-19-20(24)9-7-10-21(19)25/h7,9-13H,4-6,8,14H2,1-3H3
• InChIKey: FFULAHRSBARJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-4-propyl-2H-chromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 3-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-4-propylchromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: 3-(2-chloro-6-fluorobenzyl)-7-[(diethoxyphosphorothioyl)oxy]-4-propyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00112502
• PubChem SID: 162082970
• PubChem CID: 2781314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0945377
• LogD (pH = 7.4): 7.0945377
• Log P: 7.0945377
• Molar Refractivity: 128.4134 cm^3
• Polarizability: 50.335102 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false