2-bromo-N-[(4-fluorophenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 99969
• Molecular Formular: C13H11BrFNO2S
• Molecular Mass: 344.1993432
• Monoisotopic Mass: 342.96778982
• SMILES: S(=O)(=O)(c1ccccc1Br)NCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CNS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C13H11BrFNO2S/c14-12-3-1-2-4-13(12)19(17,18)16-9-10-5-7-11(15)8-6-10/h1-8,16H,9H2
• InChIKey: KTEXFVTXZKHHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[(4-fluorophenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
• Synonyms: 2-Bromo-N-(4-fluorobenzyl)benzenesulphonamide; 2-Bromo-N-(4-fluorobenzyl)benzenesulfonamide

Database IDs

• CAS Number: 321705-40-2
• MDL Number: MFCD02556038
• PubChem SID: 162086215
• PubChem CID: 4825019

CALCULATED PROPERTIES

• Acid pKa: 9.135165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4387913
• LogD (pH = 7.4): 3.4318721
• Log P: 3.4388804
• Molar Refractivity: 75.5644 cm^3
• Polarizability: 29.600962 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%