2-(4-ethoxybenzenesulfonamido)benzoic acid

• ChemBase ID: 228448
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-2-21-11-7-9-12(10-8-11)22(19,20)16-14-6-4-3-5-13(14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)
• InChIKey: LPQVGEDRXILEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxybenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(4-ethoxybenzenesulfonamido)benzoic acid
• Synonyms: 2-(4-Ethoxy-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02708230
• PubChem SID: 164284358
• PubChem CID: 4356363

CALCULATED PROPERTIES

• Acid pKa: 4.0337453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8402048
• LogD (pH = 7.4): -0.8666763
• Log P: 2.3176308
• Molar Refractivity: 81.3582 cm^3
• Polarizability: 31.925604 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.864

Product Information

• Purity: 95%