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

• ChemBase ID: 230807
• Molecular Formular: C13H7ClO3S
• Molecular Mass: 278.71088
• Monoisotopic Mass: 277.98044276
• SMILES: c12c(sc(=O)o2)cc(cc1c1cc(Cl)ccc1)O
• Canonical SMILES: Oc1cc2sc(=O)oc2c(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C13H7ClO3S/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H
• InChIKey: VPTFYMNILPYFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01540251
• PubChem SID: 164286717
• PubChem CID: 727741

CALCULATED PROPERTIES

• Acid pKa: 7.6944942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3040214
• LogD (pH = 7.4): 4.1298966
• Log P: 4.30677
• Molar Refractivity: 70.8988 cm^3
• Polarizability: 28.677011 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.921

Product Information

• Purity: 95%