3-bromo-5-cyanobenzene-1-sulfonamide

• ChemBase ID: 236568
• Molecular Formular: C7H5BrN2O2S
• Molecular Mass: 261.0958
• Monoisotopic Mass: 259.92551041
• SMILES: S(=O)(=O)(c1cc(cc(C#N)c1)Br)N
• Canonical SMILES: N#Cc1cc(Br)cc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H5BrN2O2S/c8-6-1-5(4-9)2-7(3-6)13(10,11)12/h1-3H,(H2,10,11,12)
• InChIKey: KRPSIXTXUAQSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-cyanobenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-5-cyanobenzenesulfonamide
• Synonyms: 3-bromo-5-cyanobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18205723
• PubChem SID: 164292478
• PubChem CID: 21544100

CALCULATED PROPERTIES

• Acid pKa: 9.307224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2040654
• LogD (pH = 7.4): 1.199394
• Log P: 1.2041254
• Molar Refractivity: 51.5603 cm^3
• Polarizability: 20.456327 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%