2-[4-(N-methyl4-ethoxybenzenesulfonamido)phenoxy]acetic acid

• ChemBase ID: 228650
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: S(=O)(=O)(N(c1ccc(OCC(=O)O)cc1)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C17H19NO6S/c1-3-23-14-8-10-16(11-9-14)25(21,22)18(2)13-4-6-15(7-5-13)24-12-17(19)20/h4-11H,3,12H2,1-2H3,(H,19,20)
• InChIKey: SADVAMHHRRGUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(N-methyl4-ethoxybenzenesulfonamido)phenoxy]acetic acid
• IUPAC Traditional name: 4-(N-methyl4-ethoxybenzenesulfonamido)phenoxyacetic acid
• Synonyms: {4-[(4-Ethoxy-benzenesulfonyl)-methyl-amino]-phenoxy}-acetic acid

Database IDs

• MDL Number: MFCD02724576
• PubChem SID: 164284560
• PubChem CID: 2360629

CALCULATED PROPERTIES

• Acid pKa: 2.9840534
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27305195
• LogD (pH = 7.4): -1.2724185
• Log P: 2.204036
• Molar Refractivity: 91.5465 cm^3
• Polarizability: 36.32583 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.805

Product Information

• Purity: 95%