3-(4-methoxyphenyl)-3-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 11641
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: S(=O)(=O)(NC(CC(=O)O)c1ccc(cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C(NS(=O)(=O)c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C17H19NO5S/c1-12-3-9-15(10-4-12)24(21,22)18-16(11-17(19)20)13-5-7-14(23-2)8-6-13/h3-10,16,18H,11H2,1-2H3,(H,19,20)
• InChIKey: PQGPQQVCVMNUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-3-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-3-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: 3-(4-Methoxy-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid

Database IDs

• CAS Number: 295344-96-6
• MDL Number: MFCD00385706
• PubChem SID: 160974948
• PubChem CID: 2834571

CALCULATED PROPERTIES

• Acid pKa: 3.5848405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7479556
• LogD (pH = 7.4): -0.69073296
• Log P: 2.657939
• Molar Refractivity: 89.6838 cm^3
• Polarizability: 35.54643 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false