2,6-dibromo-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 235932
• Molecular Formular: C6H4Br2FNO2S
• Molecular Mass: 332.9728632
• Monoisotopic Mass: 330.83135159
• SMILES: S(=O)(=O)(c1c(cc(cc1Br)F)Br)N
• Canonical SMILES: Brc1cc(F)cc(c1S(=O)(=O)N)Br
• InChI: InChI=1S/C6H4Br2FNO2S/c7-4-1-3(9)2-5(8)6(4)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: FZFWDEMEGSUZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2,6-dibromo-4-fluorobenzenesulfonamide
• Synonyms: 2,6-dibromo-4-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11650681
• PubChem SID: 164291842
• PubChem CID: 43173619

CALCULATED PROPERTIES

• Acid pKa: 7.7641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2573955
• LogD (pH = 7.4): 2.1243198
• Log P: 2.2594838
• Molar Refractivity: 53.6779 cm^3
• Polarizability: 21.668343 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%