4,5,6,7-tetrachloro-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 2993
• Molecular Formular: C8H2Cl4O2
• Molecular Mass: 271.91228
• Monoisotopic Mass: 269.88089002
• SMILES: Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl
• Canonical SMILES: O=C1OCc2c1c(Cl)c(Cl)c(c2Cl)Cl
• InChI: InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
• InChIKey: NMWKWBPNKPGATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrachloro-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: tetrachlorophthalide
• Synonyms: 4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One

Database IDs

• PubChem SID: 46507465; 160966440
• PubChem CID: 33791

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26566
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9441288
• LogD (pH = 7.4): 3.9441288
• Log P: 3.9441288
• Molar Refractivity: 55.8571 cm^3
• Polarizability: 21.936844 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.15
• LOG S: -4.73
• Solubility (Water): 5.02e-03 g/l

DETAILS

DrugBank - DB03302

Drug information: experimental