N-(2-fluoro-5-methylphenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299424
• Molecular Formular: C15H16FNO2S
• Molecular Mass: 293.3564432
• Monoisotopic Mass: 293.08857798
• SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cc(ccc1C)C)F
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cc(C)ccc1C)F
• InChI: InChI=1S/C15H16FNO2S/c1-10-5-7-13(16)14(8-10)17-20(18,19)15-9-11(2)4-6-12(15)3/h4-9,17H,1-3H3
• InChIKey: FZDDEXXAGLGGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-methylphenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-fluoro-5-methylphenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(2-Fluoro-5-methylphenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD05139753
• PubChem SID: 180684955
• PubChem CID: 8523553

CALCULATED PROPERTIES

• Acid pKa: 8.547735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1435328
• LogD (pH = 7.4): 4.1175313
• Log P: 4.143877
• Molar Refractivity: 78.2302 cm^3
• Polarizability: 30.151741 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• 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%