8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ol

• ChemBase ID: 166889
• Molecular Formular: C12H8OS
• Molecular Mass: 200.25632
• Monoisotopic Mass: 200.02958588
• SMILES: c12c3c(sc1cccc2)ccc(c3)O
• Canonical SMILES: Oc1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C12H8OS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H
• InChIKey: XCIQGLJEEKGMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ol
• IUPAC Traditional name: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ol
• Synonyms: 2-Hydroxydibenzothiophene; 3-Hydroxydiphenylenesulfide; Benzo[b]benzo[b]thiophen-2-ol; Dibenzothiophene-2-ol

Database IDs

• CAS Number: 22439-65-2
• PubChem SID: 162261022
• PubChem CID: 155625

CALCULATED PROPERTIES

• Acid pKa: 9.474666
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6412425
• LogD (pH = 7.4): 3.6376696
• Log P: 3.641288
• Molar Refractivity: 57.6133 cm^3
• Polarizability: 24.717495 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D417345

A hydroxy derivative of dibenzothiophene. Coal model compound used in chemical coal cleaning studies with molten hydroxides.

REFERENCES

• Nowak, M.A. et al.: Coal Prep., 7, 29 (1989)
• Nishioka, M. et al.: Anal. Chem., 57, 1327 (1989)