Molecule ID: 481709

IUPAC Name: 1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine

Description: The molecule is a organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It is an organoboron compound, an organonitrogen heterocyclic compound and a sulfonamide.

SMILES: Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2O)cc1

SELFIES: [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Ring2]

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

Molecular Properties:
- Polar Surface Area: 78.4 Ų
- LogP: nan