2-(4-ethoxybenzenesulfonamido)-4,5-dimethoxybenzoic acid

• ChemBase ID: 237739
• Molecular Formular: C17H19NO7S
• Molecular Mass: 381.40026
• Monoisotopic Mass: 381.08822295
• SMILES: S(=O)(=O)(Nc1c(cc(c(c1)OC)OC)C(=O)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)Nc1cc(OC)c(cc1C(=O)O)OC
• InChI: InChI=1S/C17H19NO7S/c1-4-25-11-5-7-12(8-6-11)26(21,22)18-14-10-16(24-3)15(23-2)9-13(14)17(19)20/h5-10,18H,4H2,1-3H3,(H,19,20)
• InChIKey: LQXXAYVTSBKCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxybenzenesulfonamido)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-(4-ethoxybenzenesulfonamido)-4,5-dimethoxybenzoic acid
• Synonyms: 2-{[(4-ethoxyphenyl)sulfonyl]amino}-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD06343325
• PubChem SID: 164293649
• PubChem CID: 2082583

CALCULATED PROPERTIES

• Acid pKa: 4.0628695
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.55279243
• LogD (pH = 7.4): -1.1609322
• Log P: 2.002288
• Molar Refractivity: 94.2846 cm^3
• Polarizability: 37.022038 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.459

Product Information

• Purity: 95%