2-(4-methoxybenzenesulfonamido)-2-phenylacetic acid

• ChemBase ID: 39619
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-21-12-7-9-13(10-8-12)22(19,20)16-14(15(17)18)11-5-3-2-4-6-11/h2-10,14,16H,1H3,(H,17,18)
• InChIKey: AFNBBRUKSKERPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117309-46-3
• MDL Number: MFCD00172801
• PubChem SID: 161002926
• PubChem CID: 500044

CALCULATED PROPERTIES

• Acid pKa: 2.8532426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5345813
• LogD (pH = 7.4): -1.4302938
• Log P: 2.059694
• Molar Refractivity: 80.0183 cm^3
• Polarizability: 31.95434 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%