4-{5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethoxybenzenesulfonamido}benzoic acid

• ChemBase ID: 228774
• Molecular Formular: C22H20N2O10S2
• Molecular Mass: 536.5316
• Monoisotopic Mass: 536.05593685
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c(cc1OC)OC)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1cc(OC)c(cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N2O10S2/c1-33-17-11-18(34-2)20(36(31,32)24-16-9-5-14(6-10-16)22(27)28)12-19(17)35(29,30)23-15-7-3-13(4-8-15)21(25)26/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)
• InChIKey: CSEWGNILBDVHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethoxybenzenesulfonamido}benzoic acid
• IUPAC Traditional name: 4-{5-[(4-carboxyphenyl)sulfamoyl]-2,4-dimethoxybenzenesulfonamido}benzoic acid
• Synonyms: 4,6-dimethoxy-N,N'-bis(4-carboxyphenyl)benzene-1,3-disulfonamide

Database IDs

• MDL Number: MFCD02702722
• PubChem SID: 164284684
• PubChem CID: 2315497

CALCULATED PROPERTIES

• Acid pKa: 4.1863647
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -0.16715905
• LogD (pH = 7.4): -4.2572536
• Log P: 1.9483997
• Molar Refractivity: 127.1612 cm^3
• Polarizability: 49.988102 Å^3
• Polar Surface Area: 185.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%