4-bromo-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 89968
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: Brc1ccc(cc1)S(=O)(=O)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H14BrNO2S/c1-10(2,3)12-15(13,14)9-6-4-8(11)5-7-9/h4-7,12H,1-3H3
• InChIKey: NHMNSUKZJWPIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-tert-butylbenzenesulfonamide
• Synonyms: 4-BROMO-N-TERT-BUTYLBENZENESULPHONAMIDE; 4-Bromo-N-tert-butylbenzenesulphonamide 98%

Database IDs

• CAS Number: 93281-65-3
• MDL Number: MFCD00458267
• PubChem SID: 162076823
• PubChem CID: 796629

CALCULATED PROPERTIES

• Acid pKa: 9.605097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6256347
• LogD (pH = 7.4): 2.6232738
• Log P: 2.625665
• Molar Refractivity: 64.541 cm^3
• Polarizability: 25.809753 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%