N-(3-fluorophenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299867
• Molecular Formular: C13H12FNO3S
• Molecular Mass: 281.3026832
• Monoisotopic Mass: 281.05219247
• SMILES: Fc1cc(ccc1)NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C13H12FNO3S/c1-18-12-5-7-13(8-6-12)19(16,17)15-11-4-2-3-10(14)9-11/h2-9,15H,1H3
• InChIKey: XHECESSAMWXOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-fluorophenyl)-4-methoxybenzenesulfonamide
• Synonyms: N-(3-Fluorophenyl)-4-methoxybenzenesulfonamide

Database IDs

• PubChem SID: 180685398
• PubChem CID: 3749458

CALCULATED PROPERTIES

• Acid pKa: 7.8952928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4443967
• LogD (pH = 7.4): 2.3410258
• Log P: 2.4459417
• Molar Refractivity: 69.5698 cm^3
• Polarizability: 27.416689 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%