4-(5-bromothiophene-2-sulfonamido)benzoic acid

• ChemBase ID: 228553
• Molecular Formular: C11H8BrNO4S2
• Molecular Mass: 362.21952
• Monoisotopic Mass: 360.90781174
• SMILES: S(=O)(=O)(c1sc(cc1)Br)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C11H8BrNO4S2/c12-9-5-6-10(18-9)19(16,17)13-8-3-1-7(2-4-8)11(14)15/h1-6,13H,(H,14,15)
• InChIKey: SBIPZVAOGNIHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromothiophene-2-sulfonamido)benzoic acid
• IUPAC Traditional name: 4-(5-bromothiophene-2-sulfonamido)benzoic acid
• Synonyms: 4-(5-Bromo-thiophene-2-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02707153
• PubChem SID: 164284463
• PubChem CID: 2321417

CALCULATED PROPERTIES

• Acid pKa: 4.4756436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8908615
• LogD (pH = 7.4): -0.44631106
• Log P: 2.9996805
• Molar Refractivity: 73.1948 cm^3
• Polarizability: 29.34037 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%