5-hydroxy-2H-1,3-benzoxathiol-2-one

• ChemBase ID: 60170
• Molecular Formular: C7H4O3S
• Molecular Mass: 168.16986
• Monoisotopic Mass: 167.98811499
• SMILES: c1(ccc2c(c1)sc(=O)o2)O
• Canonical SMILES: Oc1ccc2c(c1)sc(=O)o2
• InChI: InChI=1S/C7H4O3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3,8H
• InChIKey: HDSYJLOFQVPBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2H-1,3-benzoxathiol-2-one
• IUPAC Traditional name: 5-hydroxy-1,3-benzoxathiol-2-one
• Synonyms: 5-hydroxy-2H-1,3-benzoxathiol-2-one; 5-Hydroxy-benzo[1,3]oxathiol-2-one; 5-hydroxybenzo[d][1,3]oxathiol-2-one; 5-Hydroxy-1,3-benzoxathiol-2-one

Database IDs

• CAS Number: 7735-56-0
• MDL Number: MFCD00460208
• PubChem SID: 162025911
• PubChem CID: 139067

CALCULATED PROPERTIES

• Acid pKa: 7.996579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8707931
• LogD (pH = 7.4): 1.7748458
• Log P: 1.8721664
• Molar Refractivity: 40.9578 cm^3
• Polarizability: 15.912545 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Partition Coefficient: 2.174
• Hydrophobicity(logP): 1.261

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%