N-(4-fluorophenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299470
• Molecular Formular: C14H14FNO2S
• Molecular Mass: 279.3298632
• Monoisotopic Mass: 279.07292791
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C14H14FNO2S/c1-10-3-4-11(2)14(9-10)19(17,18)16-13-7-5-12(15)6-8-13/h3-9,16H,1-2H3
• InChIKey: LJZAGQCICNNMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(4-Fluorophenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD05148374
• PubChem SID: 180685001
• PubChem CID: 8497176

CALCULATED PROPERTIES

• Molar Refractivity: 73.189 cm^3
• Polarizability: 28.390736 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.058027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6293929
• LogD (pH = 7.4): 3.5549276
• Log P: 3.6304557

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%