3-[4-(2-methoxyphenoxy)benzenesulfonamido]propanoic acid

• ChemBase ID: 297297
• Molecular Formular: C16H17NO6S
• Molecular Mass: 351.37428
• Monoisotopic Mass: 351.07765827
• SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NCCC(=O)O
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6S/c1-22-14-4-2-3-5-15(14)23-12-6-8-13(9-7-12)24(20,21)17-11-10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
• InChIKey: OZNOLZBABTUUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenoxy)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[4-(2-methoxyphenoxy)benzenesulfonamido]propanoic acid
• Synonyms: N-[4-(2-Methoxyphenoxy)phenylsulfonyl]-beta-alanine; N-[4-(2-甲氧基苯氧基)苯基磺酰基]-beta-丙氨酸

Database IDs

• CAS Number: 606944-94-9
• MDL Number: MFCD03619078
• PubChem SID: 180682828
• PubChem CID: 1190532

CALCULATED PROPERTIES

• Acid pKa: 3.0974178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5124657
• LogD (pH = 7.4): -1.6016995
• Log P: 1.8605646
• Molar Refractivity: 86.6006 cm^3
• Polarizability: 34.55985 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%