N-(2-fluoro-4-iodophenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299845
• Molecular Formular: C13H11FINO3S
• Molecular Mass: 407.1992132
• Monoisotopic Mass: 406.94884044
• SMILES: Fc1c(ccc(c1)I)NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1F)I
• InChI: InChI=1S/C13H11FINO3S/c1-19-10-3-5-11(6-4-10)20(17,18)16-13-7-2-9(15)8-12(13)14/h2-8,16H,1H3
• InChIKey: YNJDDIWTNRHTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 180685376
• PubChem CID: 3677143

CALCULATED PROPERTIES

• Acid pKa: 8.64758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3746123
• LogD (pH = 7.4): 3.3537886
• Log P: 3.3748863
• Molar Refractivity: 82.9323 cm^3
• Polarizability: 32.70277 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• 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%