N-ethyl-2,5-difluorobenzene-1-sulfonamide

• ChemBase ID: 249067
• Molecular Formular: C8H9F2NO2S
• Molecular Mass: 221.2243664
• Monoisotopic Mass: 221.03220597
• SMILES: S(=O)(=O)(c1cc(ccc1F)F)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C8H9F2NO2S/c1-2-11-14(12,13)8-5-6(9)3-4-7(8)10/h3-5,11H,2H2,1H3
• InChIKey: PJMJIUHQPKRCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,5-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-ethyl-2,5-difluorobenzenesulfonamide
• Synonyms: N-ethyl-2,5-difluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD05086730
• PubChem SID: 164304977
• PubChem CID: 19681154

CALCULATED PROPERTIES

• Acid pKa: 7.8758187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4435488
• LogD (pH = 7.4): 1.3361504
• Log P: 1.4451644
• Molar Refractivity: 48.294 cm^3
• Polarizability: 18.84203 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%