N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299796
• Molecular Formular: C14H13ClFNO2S
• Molecular Mass: 313.7749232
• Monoisotopic Mass: 313.03395556
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)Cl)F)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C14H13ClFNO2S/c1-9-3-4-10(2)14(7-9)20(18,19)17-11-5-6-13(16)12(15)8-11/h3-8,17H,1-2H3
• InChIKey: DDHVDDFDVVNPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(3-Chloro-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD00426395
• PubChem SID: 180685327
• PubChem CID: 793232

CALCULATED PROPERTIES

• Acid pKa: 7.940968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2331095
• LogD (pH = 7.4): 4.138688
• Log P: 4.2345004
• Molar Refractivity: 77.9938 cm^3
• Polarizability: 30.332785 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%