N-(5-fluoro-2-methylphenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299677
• Molecular Formular: C14H14FNO3S
• Molecular Mass: 295.3292632
• Monoisotopic Mass: 295.06784253
• SMILES: Fc1ccc(c(c1)NS(=O)(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C14H14FNO3S/c1-10-3-4-11(15)9-14(10)16-20(17,18)13-7-5-12(19-2)6-8-13/h3-9,16H,1-2H3
• InChIKey: MPKWEYPSFKXXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)-4-methoxybenzenesulfonamide
• Synonyms: N-(5-Fluoro-2-methylphenyl)-4-methoxybenzenesulfonamide

Database IDs

• PubChem SID: 180685208
• PubChem CID: 6470178

CALCULATED PROPERTIES

• Acid pKa: 7.918235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9578974
• LogD (pH = 7.4): 2.8591077
• Log P: 2.9593632
• Molar Refractivity: 74.611 cm^3
• Polarizability: 29.173101 Å^3
• Polar Surface Area: 55.4 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%