[12-(dihydroxyboranyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl]boronic acid

• ChemBase ID: 89035
• Molecular Formular: C12H10B2O4S
• Molecular Mass: 271.8924
• Monoisotopic Mass: 272.0485906
• SMILES: s1c2c(cc(cc2)B(O)O)c2c1ccc(c2)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)c1cc(ccc1s2)B(O)O)O
• InChI: InChI=1S/C12H10B2O4S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6,15-18H
• InChIKey: ZRFLHPYMEWINRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [12-(dihydroxyboranyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl]boronic acid
• IUPAC Traditional name: 12-(dihydroxyboranyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylboronic acid
• Synonyms: Dibenzothiophene-4,7-diboronic acid

Database IDs

• MDL Number: MFCD02323210
• PubChem SID: 162075921
• PubChem CID: 2792628

CALCULATED PROPERTIES

• Acid pKa: 8.306333
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.0545256
• LogD (pH = 7.4): 3.0035365
• Log P: 3.0552
• Molar Refractivity: 64.7234 cm^3
• Polarizability: 30.442585 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true