2-bromo-N-(3-fluoro-5-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 301740
• Molecular Formular: C13H11BrFNO2S
• Molecular Mass: 344.1993432
• Monoisotopic Mass: 342.96778982
• SMILES: Cc1cc(cc(c1)F)NS(=O)(=O)c1ccccc1Br
• Canonical SMILES: Cc1cc(F)cc(c1)NS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C13H11BrFNO2S/c1-9-6-10(15)8-11(7-9)16-19(17,18)13-5-3-2-4-12(13)14/h2-8,16H,1H3
• InChIKey: BUYYUUGIACXBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-fluoro-5-methylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(3-fluoro-5-methylphenyl)benzenesulfonamide
• Synonyms: 2-Bromo-N-(3-fluoro-5-methylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD22231677

CALCULATED PROPERTIES

• Acid pKa: 7.1037736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8763363
• LogD (pH = 7.4): 3.5002005
• Log P: 3.885787
• Molar Refractivity: 75.7706 cm^3
• Polarizability: 29.52782 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%