5-bromo-N-tert-butylthiophene-2-sulfonamide

• ChemBase ID: 8516
• Molecular Formular: C8H12BrNO2S2
• Molecular Mass: 298.22038
• Monoisotopic Mass: 296.94928263
• SMILES: c1cc(sc1S(=O)(=O)NC(C)(C)C)Br
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(s1)Br)(C)C
• InChI: InChI=1S/C8H12BrNO2S2/c1-8(2,3)10-14(11,12)7-5-4-6(9)13-7/h4-5,10H,1-3H3
• InChIKey: KWUYZYHIQKPORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-tert-butylthiophene-2-sulfonamide
• IUPAC Traditional name: 5-bromo-N-tert-butylthiophene-2-sulfonamide
• Synonyms: N-tert-Butyl 5-bromo-2-thiophenesulfonamide; 5-Bromothiophene-2-N-t-butylsulfonamide; 5-Bromo-N-(tert-butyl)thiophene-2-sulphonamide

Database IDs

• CAS Number: 286932-39-6
• MDL Number: MFCD01569259
• PubChem SID: 160971823
• PubChem CID: 2757187

CALCULATED PROPERTIES

• Acid pKa: 8.114393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7371652
• LogD (pH = 7.4): 2.6709065
• Log P: 2.7380989
• Molar Refractivity: 59.9666 cm^3
• Polarizability: 24.688862 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%