2-(4-methoxybenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 39639
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(16(18)19)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)
• InChIKey: DBKQRNHRAQHJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-{[(4-Methoxyphenyl)sulfonyl]amino}-3-phenylpropanoic acid

Database IDs

• CAS Number: 40280-00-0
• MDL Number: MFCD00173013
• PubChem SID: 161002946
• PubChem CID: 2765062

CALCULATED PROPERTIES

• Acid pKa: 3.036004
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.081302285
• LogD (pH = 7.4): -1.1221497
• Log P: 2.3483553
• Molar Refractivity: 84.7733 cm^3
• Polarizability: 33.79018 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%