3-bromo-N-[(3-fluorophenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 301715
• Molecular Formular: C13H11BrFNO2S
• Molecular Mass: 344.1993432
• Monoisotopic Mass: 342.96778982
• SMILES: c1cc(cc(c1)F)CNS(=O)(=O)c1cccc(c1)Br
• Canonical SMILES: Fc1cccc(c1)CNS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C13H11BrFNO2S/c14-11-4-2-6-13(8-11)19(17,18)16-9-10-3-1-5-12(15)7-10/h1-8,16H,9H2
• InChIKey: BQHGHLVCHMMJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[(3-fluorophenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-[(3-fluorophenyl)methyl]benzenesulfonamide
• Synonyms: 3-Bromo-N-(3-fluorobenzyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD12567901

CALCULATED PROPERTIES

• Acid pKa: 9.851649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4388633
• LogD (pH = 7.4): 3.437523
• Log P: 3.4388804
• Molar Refractivity: 75.5644 cm^3
• Polarizability: 29.596128 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• 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%