4-bromo-2,6-dichlorobenzene-1-sulfonamide

• ChemBase ID: 74523
• Molecular Formular: C6H4BrCl2NO2S
• Molecular Mass: 304.97646
• Monoisotopic Mass: 302.85231673
• SMILES: Brc1cc(c(c(c1)Cl)S(=O)(=O)N)Cl
• Canonical SMILES: Clc1cc(Br)cc(c1S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H4BrCl2NO2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: YJAKQSMNBPYVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-2,6-dichlorobenzenesulfonamide
• Synonyms: 4-Bromo-2,6-dichlorobenzenesulphonamide; 4-BroMo-2,6-dichlorobenzenesulfonaMide

Database IDs

• CAS Number: 351003-55-9
• MDL Number: MFCD03094616
• PubChem SID: 162039442
• PubChem CID: 2737446

CALCULATED PROPERTIES

• Acid pKa: 7.534095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5525796
• LogD (pH = 7.4): 2.3519082
• Log P: 2.5561185
• Molar Refractivity: 55.4483 cm^3
• Polarizability: 22.633013 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%