N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299539
• Molecular Formular: C15H14F3NO4S
• Molecular Mass: 361.3361696
• Monoisotopic Mass: 361.05956359
• SMILES: COc1c(cc(cc1)OC)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F)OC
• InChI: InChI=1S/C15H14F3NO4S/c1-22-11-5-8-14(23-2)13(9-11)19-24(20,21)12-6-3-10(4-7-12)15(16,17)18/h3-9,19H,1-2H3
• InChIKey: JOXUVAASWAVZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(2,5-Dimethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD17630559
• PubChem SID: 180685070
• PubChem CID: 8193344

CALCULATED PROPERTIES

• Acid pKa: 6.9168143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0089874
• LogD (pH = 7.4): 2.5461457
• Log P: 3.023417
• Molar Refractivity: 81.7903 cm^3
• Polarizability: 31.451706 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• 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%