2-bromo-5-[(2-methylpropyl)sulfamoyl]benzoic acid

• ChemBase ID: 239498
• Molecular Formular: C11H14BrNO4S
• Molecular Mass: 336.20216
• Monoisotopic Mass: 334.98269093
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NCC(C)C
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(c(c1)C(=O)O)Br)C
• InChI: InChI=1S/C11H14BrNO4S/c1-7(2)6-13-18(16,17)8-3-4-10(12)9(5-8)11(14)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)
• InChIKey: RZIOAKACLJDKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-[(2-methylpropyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-bromo-5-[(2-methylpropyl)sulfamoyl]benzoic acid
• Synonyms: 2-bromo-5-[(isobutylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06357871
• PubChem SID: 164295408
• PubChem CID: 2512629

CALCULATED PROPERTIES

• Acid pKa: 2.917491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.063584186
• LogD (pH = 7.4): -1.0122063
• Log P: 2.4735913
• Molar Refractivity: 71.7358 cm^3
• Polarizability: 28.302162 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%