4-(4-ethoxybenzenesulfonamido)benzoic acid

• ChemBase ID: 228441
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-2-21-13-7-9-14(10-8-13)22(19,20)16-12-5-3-11(4-6-12)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)
• InChIKey: DDTDMZUNVKCGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxybenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(4-ethoxybenzenesulfonamido)benzoic acid
• Synonyms: 4-(4-Ethoxy-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02704402
• PubChem SID: 164284351
• PubChem CID: 3862080

CALCULATED PROPERTIES

• Acid pKa: 4.4897823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2677923
• LogD (pH = 7.4): -0.54035425
• Log P: 2.3176308
• Molar Refractivity: 81.3582 cm^3
• Polarizability: 31.923494 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 3.234

Product Information

• Purity: 95%