1-(2,4-difluorophenyl)ethane-1-sulfonamide

• ChemBase ID: 247164
• Molecular Formular: C8H9F2NO2S
• Molecular Mass: 221.2243664
• Monoisotopic Mass: 221.03220597
• SMILES: S(=O)(=O)(C(c1c(cc(cc1)F)F)C)N
• Canonical SMILES: Fc1ccc(c(c1)F)C(S(=O)(=O)N)C
• InChI: InChI=1S/C8H9F2NO2S/c1-5(14(11,12)13)7-3-2-6(9)4-8(7)10/h2-5H,1H3,(H2,11,12,13)
• InChIKey: LLEOUUIUZMBSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)ethane-1-sulfonamide
• IUPAC Traditional name: 1-(2,4-difluorophenyl)ethanesulfonamide
• Synonyms: 1-(2,4-difluorophenyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD16671977
• PubChem SID: 164303074
• PubChem CID: 62085996

CALCULATED PROPERTIES

• Acid pKa: 10.328918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1955752
• LogD (pH = 7.4): 1.1951281
• Log P: 1.195581
• Molar Refractivity: 47.7787 cm^3
• Polarizability: 18.870653 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.869

Product Information

• Purity: 95%