4-bromo-3-(tert-butylsulfamoyl)benzoic acid

• ChemBase ID: 257190
• Molecular Formular: C11H14BrNO4S
• Molecular Mass: 336.20216
• Monoisotopic Mass: 334.98269093
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Br)NC(C)(C)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NC(C)(C)C)Br
• InChI: InChI=1S/C11H14BrNO4S/c1-11(2,3)13-18(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)
• InChIKey: RZNBWQJNZUAACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(tert-butylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-bromo-3-(tert-butylsulfamoyl)benzoic acid
• Synonyms: 4-bromo-3-[(tert-butylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09047269
• PubChem SID: 164313100
• PubChem CID: 16774860

CALCULATED PROPERTIES

• Acid pKa: 3.712802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4967364
• LogD (pH = 7.4): -1.0235286
• Log P: 2.283248
• Molar Refractivity: 71.7972 cm^3
• Polarizability: 28.30414 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%