2-{4-[(carboxymethyl)(2-methoxyphenyl)sulfamoyl]phenoxy}acetic acid

• ChemBase ID: 228590
• Molecular Formular: C17H17NO8S
• Molecular Mass: 395.38378
• Monoisotopic Mass: 395.06748751
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)CC(=O)O)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: COc1ccccc1N(S(=O)(=O)c1ccc(cc1)OCC(=O)O)CC(=O)O
• InChI: InChI=1S/C17H17NO8S/c1-25-15-5-3-2-4-14(15)18(10-16(19)20)27(23,24)13-8-6-12(7-9-13)26-11-17(21)22/h2-9H,10-11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: BKFAOCJJRHZNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(carboxymethyl)(2-methoxyphenyl)sulfamoyl]phenoxy}acetic acid
• IUPAC Traditional name: 4-[carboxymethyl(2-methoxyphenyl)sulfamoyl]phenoxyacetic acid
• Synonyms: [(4-Carboxymethoxy-benzenesulfonyl)-(2-methoxy-phenyl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD02710458
• PubChem SID: 164284500
• PubChem CID: 2326136

CALCULATED PROPERTIES

• Acid pKa: 2.3465953
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.1382484
• LogD (pH = 7.4): -5.673826
• Log P: 1.3252113
• Molar Refractivity: 92.8825 cm^3
• Polarizability: 36.96237 Å^3
• Polar Surface Area: 130.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%