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

• ChemBase ID: 297279
• Molecular Formular: C16H17NO6S
• Molecular Mass: 351.37428
• Monoisotopic Mass: 351.07765827
• SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1OC
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C
• InChI: InChI=1S/C16H17NO6S/c1-11(16(18)19)17-24(20,21)13-9-7-12(8-10-13)23-15-6-4-3-5-14(15)22-2/h3-11,17H,1-2H3,(H,18,19)
• InChIKey: QUWHLOBHPRYVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenoxy)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 2-[4-(2-methoxyphenoxy)benzenesulfonamido]propanoic acid
• Synonyms: N-[4-(2-Methoxyphenoxy)phenylsulfonyl]-DL-alanine; N-[4-(2甲氧基苯氧基)苯磺酰基]丙氨酸

Database IDs

• CAS Number: 1008052-20-7
• MDL Number: MFCD03619081
• PubChem SID: 180682810
• PubChem CID: 3301087

CALCULATED PROPERTIES

• Acid pKa: 2.5683987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6420473
• LogD (pH = 7.4): -1.3164731
• Log P: 2.192316
• Molar Refractivity: 86.3951 cm^3
• Polarizability: 34.559757 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%