2-bromo-6-fluorobenzene-1-sulfonamide

• ChemBase ID: 93687
• Molecular Formular: C6H5BrFNO2S
• Molecular Mass: 254.0768032
• Monoisotopic Mass: 252.92083963
• SMILES: Brc1c(c(ccc1)F)S(=O)(=O)N
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N)Br
• InChI: InChI=1S/C6H5BrFNO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: KULOQVSGKICQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-6-fluorobenzenesulfonamide
• Synonyms: 2-Bromo-6-fluorobenzenesulphonamide

Database IDs

• MDL Number: MFCD07368674
• PubChem SID: 162080372
• PubChem CID: 2783126

CALCULATED PROPERTIES

• Acid pKa: 7.7591453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.488619
• LogD (pH = 7.4): 1.3542997
• Log P: 1.4907311
• Molar Refractivity: 46.0551 cm^3
• Polarizability: 18.479816 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant