N-(3-fluorophenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299821
• Molecular Formular: C14H14FNO2S
• Molecular Mass: 279.3298632
• Monoisotopic Mass: 279.07292791
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)F)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C14H14FNO2S/c1-10-6-7-11(2)14(8-10)19(17,18)16-13-5-3-4-12(15)9-13/h3-9,16H,1-2H3
• InChIKey: FZLXTBJNDOLYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-fluorophenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(3-Fluorophenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• PubChem SID: 180685352
• PubChem CID: 6469114

CALCULATED PROPERTIES

• Acid pKa: 7.746149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6282797
• LogD (pH = 7.4): 3.4906547
• Log P: 3.6304557
• Molar Refractivity: 73.189 cm^3
• Polarizability: 28.390978 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%