N-[2-(difluoromethoxy)phenyl]-1-hydroxy-1H-1,2,3-benzotriazole-6-sulfonamide

• ChemBase ID: 238203
• Molecular Formular: C13H10F2N4O4S
• Molecular Mass: 356.3047064
• Monoisotopic Mass: 356.03908226
• SMILES: S(=O)(=O)(Nc1c(OC(F)F)cccc1)c1cc2n(nnc2cc1)O
• Canonical SMILES: FC(Oc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(O)nn2)F
• InChI: InChI=1S/C13H10F2N4O4S/c14-13(15)23-12-4-2-1-3-10(12)17-24(21,22)8-5-6-9-11(7-8)19(20)18-16-9/h1-7,13,17,20H
• InChIKey: WNRJSGYYMMEUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(difluoromethoxy)phenyl]-1-hydroxy-1H-1,2,3-benzotriazole-6-sulfonamide
• IUPAC Traditional name: N-[2-(difluoromethoxy)phenyl]-3-hydroxy-1,2,3-benzotriazole-5-sulfonamide
• Synonyms: N-[2-(difluoromethoxy)phenyl]-1-hydroxy-1H-1,2,3-benzotriazole-6-sulfonamide

Database IDs

• MDL Number: MFCD06338321
• PubChem SID: 164294113
• PubChem CID: 2123020

CALCULATED PROPERTIES

• Acid pKa: 5.820537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7135458
• LogD (pH = 7.4): -0.104235545
• Log P: 1.8857294
• Molar Refractivity: 89.4463 cm^3
• Polarizability: 31.414642 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%