5-chloro-2-(4-chlorophenoxy)phenol

• ChemBase ID: 3983
• Molecular Formular: C12H8Cl2O2
• Molecular Mass: 255.09672
• Monoisotopic Mass: 253.99013486
• SMILES: c1c(ccc(c1O)Oc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1O)Cl
• InChI: InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H
• InChIKey: BYNQFCJOHGOKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-chlorophenoxy)phenol
• IUPAC Traditional name: soneclosan
• Synonyms: Diclosan

Database IDs

• PubChem SID: 46506579; 160967418
• PubChem CID: 18807

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.69837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3753357
• LogD (pH = 7.4): 4.2026887
• Log P: 4.378057
• Molar Refractivity: 63.8893 cm^3
• Polarizability: 25.00863 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.49
• LOG S: -3.89
• Solubility (Water): 3.27e-02 g/l

DETAILS

DrugBank - DB04393

Drug information: experimental