4-chloro-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 263884
• Molecular Formular: C6H5ClFNO2S
• Molecular Mass: 209.6258032
• Monoisotopic Mass: 208.97135531
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)F)N
• Canonical SMILES: Clc1ccc(c(c1)F)S(=O)(=O)N
• InChI: InChI=1S/C6H5ClFNO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: MASZNIUZKMPEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-2-fluorobenzenesulfonamide
• Synonyms: 4-chloro-2-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06677156
• PubChem SID: 164319794
• PubChem CID: 4782281

CALCULATED PROPERTIES

• Acid pKa: 8.215098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3252825
• LogD (pH = 7.4): 1.2716818
• Log P: 1.3260232
• Molar Refractivity: 43.2371 cm^3
• Polarizability: 17.381298 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%