2,4-difluoro-5-methylbenzene-1-sulfonamide

• ChemBase ID: 236399
• Molecular Formular: C7H7F2NO2S
• Molecular Mass: 207.1977864
• Monoisotopic Mass: 207.01655591
• SMILES: S(=O)(=O)(c1c(cc(c(c1)C)F)F)N
• Canonical SMILES: Fc1cc(F)c(cc1S(=O)(=O)N)C
• InChI: InChI=1S/C7H7F2NO2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3,(H2,10,11,12)
• InChIKey: VBZPZGFGXVLHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2,4-difluoro-5-methylbenzenesulfonamide
• Synonyms: 2,4-difluoro-5-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD22369817
• PubChem SID: 164292309
• PubChem CID: 71755700

CALCULATED PROPERTIES

• Acid pKa: 8.371587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.377585
• LogD (pH = 7.4): 1.3393035
• Log P: 1.3781018
• Molar Refractivity: 43.6899 cm^3
• Polarizability: 16.974617 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%