3-chloro-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 98362
• Molecular Formular: C6H5ClFNO2S
• Molecular Mass: 209.6258032
• Monoisotopic Mass: 208.97135531
• SMILES: S(=O)(=O)(c1c(c(ccc1)Cl)F)N
• Canonical SMILES: Clc1cccc(c1F)S(=O)(=O)N
• InChI: InChI=1S/C6H5ClFNO2S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: HJXNWGNMNKJAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-2-fluorobenzenesulfonamide
• Synonyms: 3-Chloro-2-fluorobenzenesulphonamide

Database IDs

• MDL Number: MFCD03094288
• PubChem SID: 162084800
• PubChem CID: 2778400

CALCULATED PROPERTIES

• Acid pKa: 8.09325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.325043
• LogD (pH = 7.4): 1.2558059
• Log P: 1.3260232
• Molar Refractivity: 43.2371 cm^3
• Polarizability: 17.39945 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant