N-(2,4-dimethylphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299564
• Molecular Formular: C15H14F3NO2S
• Molecular Mass: 329.3373696
• Monoisotopic Mass: 329.06973435
• SMILES: Cc1ccc(c(c1)C)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO2S/c1-10-3-8-14(11(2)9-10)19-22(20,21)13-6-4-12(5-7-13)15(16,17)18/h3-9,19H,1-2H3
• InChIKey: DQVADEIJZPZAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(2,4-Dimethylphenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD22682906
• PubChem SID: 180685095
• PubChem CID: 8190543

CALCULATED PROPERTIES

• Acid pKa: 8.020675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3644443
• LogD (pH = 7.4): 4.284055
• Log P: 4.3656025
• Molar Refractivity: 78.9463 cm^3
• Polarizability: 29.812582 Å^3
• Polar Surface Area: 46.17 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
• 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%