4-amino-3,5-dibromobenzene-1-sulfonamide

• ChemBase ID: 795668
• Molecular Formular: C6H6Br2N2O2S
• Molecular Mass: 329.99704
• Monoisotopic Mass: 327.85167244
• SMILES: c1(cc(c(c(c1)Br)N)Br)S(=O)(=O)N
• Canonical SMILES: Nc1c(Br)cc(cc1Br)S(=O)(=O)N
• InChI: InChI=1S/C6H6Br2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
• InChIKey: DLXJPWSYRLLYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dibromobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3,5-dibromobenzenesulfonamide
• Synonyms: 4-AMino-3,5-dibroMobenzenesulfonaMide

Database IDs

• CAS Number: 39150-45-3

CALCULATED PROPERTIES

• Acid pKa: 9.657748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2878258
• LogD (pH = 7.4): 1.2857369
• Log P: 1.2878559
• Molar Refractivity: 58.1619 cm^3
• Polarizability: 22.899878 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%