3,5-bis(4-ethoxybenzenesulfonamido)benzoic acid

• ChemBase ID: 228514
• Molecular Formular: C23H24N2O8S2
• Molecular Mass: 520.57526
• Monoisotopic Mass: 520.09740774
• SMILES: S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccc(cc2)OCC)cc(C(=O)O)c1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)Nc1cc(cc(c1)C(=O)O)NS(=O)(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C23H24N2O8S2/c1-3-32-19-5-9-21(10-6-19)34(28,29)24-17-13-16(23(26)27)14-18(15-17)25-35(30,31)22-11-7-20(8-12-22)33-4-2/h5-15,24-25H,3-4H2,1-2H3,(H,26,27)
• InChIKey: TUULOZKOYXUBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(4-ethoxybenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3,5-bis(4-ethoxybenzenesulfonamido)benzoic acid
• Synonyms: 3,5-Bis-(4-ethoxy-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02720871
• PubChem SID: 164284424
• PubChem CID: 2390814

CALCULATED PROPERTIES

• Acid pKa: 3.856895
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.3551133
• LogD (pH = 7.4): -0.38505146
• Log P: 3.0044327
• Molar Refractivity: 129.4022 cm^3
• Polarizability: 51.199722 Å^3
• Polar Surface Area: 148.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.427

Product Information

• Purity: 95%