4-bromo-N-tert-butyl-3-methylbenzene-1-sulfonamide

• ChemBase ID: 290553
• Molecular Formular: C11H16BrNO2S
• Molecular Mass: 306.21924
• Monoisotopic Mass: 305.00851176
• SMILES: O=S(=O)(c1ccc(Br)c(C)c1)NC(C)(C)C
• Canonical SMILES: Brc1ccc(cc1C)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H16BrNO2S/c1-8-7-9(5-6-10(8)12)16(14,15)13-11(2,3)4/h5-7,13H,1-4H3
• InChIKey: SOIXCQJHVUBIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-tert-butyl-3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-tert-butyl-3-methylbenzenesulfonamide
• Synonyms: 4-Bromo-N-(tert-butyl)-3-methylbenzenesulfonamide

Database IDs

• CAS Number: 958651-46-2
• PubChem SID: 180676084
• PubChem CID: 7938045

CALCULATED PROPERTIES

• Acid pKa: 9.651229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.139059
• LogD (pH = 7.4): 3.1369355
• Log P: 3.1390862
• Molar Refractivity: 69.5822 cm^3
• Polarizability: 27.556845 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%