7-(2,4-dichlorophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one

• ChemBase ID: 231073
• Molecular Formular: C13H6Cl2O3S
• Molecular Mass: 313.15594
• Monoisotopic Mass: 311.94147041
• SMILES: c12c(c3c(cc(cc3)Cl)Cl)cc(cc1sc(=O)o2)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1cc(O)cc2c1oc(=O)s2
• InChI: InChI=1S/C13H6Cl2O3S/c14-6-1-2-8(10(15)3-6)9-4-7(16)5-11-12(9)18-13(17)19-11/h1-5,16H
• InChIKey: KCXKDHDEFPGGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,4-dichlorophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one
• IUPAC Traditional name: 7-(2,4-dichlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
• Synonyms: 7-(2,4-Dichloro-phenyl)-5-hydroxy-benzo[1,3]oxathiol-2-one

Database IDs

• MDL Number: MFCD01910084
• PubChem SID: 164286983
• PubChem CID: 693038

CALCULATED PROPERTIES

• Acid pKa: 7.657913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9078255
• LogD (pH = 7.4): 4.7214103
• Log P: 4.9108143
• Molar Refractivity: 75.7036 cm^3
• Polarizability: 30.584759 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.405

Product Information

• Purity: 95%