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

• ChemBase ID: 230062
• Molecular Formular: C13H6Cl2O3S
• Molecular Mass: 313.15594
• Monoisotopic Mass: 311.94147041
• SMILES: c12c(sc(=O)o2)cc(cc1c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: Oc1cc(c2cc(Cl)cc(c2)Cl)c2c(c1)sc(=O)o2
• InChI: InChI=1S/C13H6Cl2O3S/c14-7-1-6(2-8(15)3-7)10-4-9(16)5-11-12(10)18-13(17)19-11/h1-5,16H
• InChIKey: PHXDDGTXLDSRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02127583
• PubChem SID: 164285972
• PubChem CID: 703476

CALCULATED PROPERTIES

• Acid pKa: 7.6893635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9080334
• LogD (pH = 7.4): 4.732225
• Log P: 4.9108143
• Molar Refractivity: 75.7036 cm^3
• Polarizability: 30.576504 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.655

Product Information

• Purity: 95%