2-(4-methylbenzenesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-1-ol

• ChemBase ID: 5889
• Molecular Formular: C14H13BN2O3S
• Molecular Mass: 300.14062
• Monoisotopic Mass: 300.07399369
• SMILES: c12c(cccc1)B(N(N=C2)S(=O)(=O)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1N=Cc2c(B1O)cccc2
• InChI: InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
• InChIKey: UQIDNSKBUXCODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-1-ol
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)-2,3,1-benzodiazaborinin-1-ol
• Synonyms: 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

Database IDs

• PubChem SID: 160969316; 99444736
• PubChem CID: 481709

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7608595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8941472
• LogD (pH = 7.4): 2.1986718
• Log P: 2.9176
• Molar Refractivity: 76.6992 cm^3
• Polarizability: 32.7298 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.37
• LOG S: -3.9
• Solubility (Water): 3.80e-02 g/l

DETAILS

DrugBank - DB08265

Drug information: experimental