4-(5-bromo-2-ethoxybenzenesulfonamido)benzoic acid

• ChemBase ID: 228531
• Molecular Formular: C15H14BrNO5S
• Molecular Mass: 400.24436
• Monoisotopic Mass: 398.97760555
• SMILES: S(=O)(=O)(c1cc(ccc1OCC)Br)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)Br
• InChI: InChI=1S/C15H14BrNO5S/c1-2-22-13-8-5-11(16)9-14(13)23(20,21)17-12-6-3-10(4-7-12)15(18)19/h3-9,17H,2H2,1H3,(H,18,19)
• InChIKey: UWELZVDJGAQVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-2-ethoxybenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(5-bromo-2-ethoxybenzenesulfonamido)benzoic acid
• Synonyms: 4-(5-Bromo-2-ethoxy-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02707727
• PubChem SID: 164284441
• PubChem CID: 2322265

CALCULATED PROPERTIES

• Acid pKa: 4.486982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0267193
• LogD (pH = 7.4): -0.063916534
• Log P: 3.0863833
• Molar Refractivity: 88.981 cm^3
• Polarizability: 34.826817 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.747

Product Information

• Purity: 95%