2-[4-(2-methoxyphenoxy)benzenesulfonamido]acetic acid

• ChemBase ID: 297190
• Molecular Formular: C15H15NO6S
• Molecular Mass: 337.3477
• Monoisotopic Mass: 337.06200821
• SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NCC(=O)O
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C15H15NO6S/c1-21-13-4-2-3-5-14(13)22-11-6-8-12(9-7-11)23(19,20)16-10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
• InChIKey: DZNJJWSFCHVVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenoxy)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)benzenesulfonamidoacetic acid
• Synonyms: 2-[4-(2-Methoxyphenoxy)phenylsulfonylamino]acetic acid; N-[4-(2-Methoxyphenoxy)phenylsulfonyl]glycine; N-[4-(2-甲氧基苯氧基)苯基磺酰基]甘氨酸

Database IDs

• CAS Number: 606944-93-8
• MDL Number: MFCD06261249
• PubChem SID: 180682721
• PubChem CID: 3539193

CALCULATED PROPERTIES

• Acid pKa: 2.4708812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2867315
• LogD (pH = 7.4): -1.8893956
• Log P: 1.6235518
• Molar Refractivity: 81.9012 cm^3
• Polarizability: 32.731304 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%