N-[(3-fluorophenyl)methyl]-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299492
• Molecular Formular: C14H14FNO3S
• Molecular Mass: 295.3292632
• Monoisotopic Mass: 295.06784253
• SMILES: Fc1cc(CNS(=O)(=O)c2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C14H14FNO3S/c1-19-13-5-7-14(8-6-13)20(17,18)16-10-11-3-2-4-12(15)9-11/h2-9,16H,10H2,1H3
• InChIKey: VWDCRQMJRVEKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
• Synonyms: N-(3-Fluorobenzyl)-4-methoxybenzenesulfonamide

Database IDs

• PubChem SID: 180685023
• PubChem CID: 52580526

CALCULATED PROPERTIES

• Acid pKa: 10.281531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.51245
• LogD (pH = 7.4): 2.5119514
• Log P: 2.5124564
• Molar Refractivity: 74.4048 cm^3
• Polarizability: 29.249886 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• 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%