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

• ChemBase ID: 230808
• Molecular Formular: C13H7BrO3S
• Molecular Mass: 323.16188
• Monoisotopic Mass: 321.92992708
• SMILES: c12c(sc(=O)o1)cc(cc2c1ccc(cc1)Br)O
• Canonical SMILES: Brc1ccc(cc1)c1cc(O)cc2c1oc(=O)s2
• InChI: InChI=1S/C13H7BrO3S/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H
• InChIKey: CQRIOEIVAKXNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02575436
• PubChem SID: 164286718
• PubChem CID: 759496

CALCULATED PROPERTIES

• Acid pKa: 7.699057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4687576
• LogD (pH = 7.4): 4.2961197
• Log P: 4.4714775
• Molar Refractivity: 73.7168 cm^3
• Polarizability: 29.553925 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.071

Product Information

• Purity: 95%