2-bromo-5-(diethylsulfamoyl)benzoic acid

• ChemBase ID: 236600
• Molecular Formular: C11H14BrNO4S
• Molecular Mass: 336.20216
• Monoisotopic Mass: 334.98269093
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Br)CC
• InChI: InChI=1S/C11H14BrNO4S/c1-3-13(4-2)18(16,17)8-5-6-10(12)9(7-8)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: SUMISZHUFQXXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(diethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(diethylsulfamoyl)benzoic acid
• Synonyms: 2-bromo-5-[(diethylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD00760904
• PubChem SID: 164292510
• PubChem CID: 767905

CALCULATED PROPERTIES

• Acid pKa: 2.9165413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37142238
• LogD (pH = 7.4): -1.3171191
• Log P: 2.1665802
• Molar Refractivity: 72.3855 cm^3
• Polarizability: 28.301992 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%