N-(2-methylphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299691
• Molecular Formular: C14H12F3NO2S
• Molecular Mass: 315.3107896
• Monoisotopic Mass: 315.05408429
• SMILES: Cc1ccccc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Cc1ccccc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-10-4-2-3-5-13(10)18-21(19,20)12-8-6-11(7-9-12)14(15,16)17/h2-9,18H,1H3
• InChIKey: FUVAOKMHUMDHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(o-Tolyl)-4-(trifluoromethyl)benzenesulfonamide; N-(2-Methylphenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD22682914
• PubChem SID: 180685222
• PubChem CID: 8190387

CALCULATED PROPERTIES

• Acid pKa: 7.896272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8506393
• LogD (pH = 7.4): 3.7474675
• Log P: 3.852181
• Molar Refractivity: 73.9051 cm^3
• Polarizability: 28.06891 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
• 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%