2-(4-methoxybenzenesulfonamido)propanoic acid

• ChemBase ID: 14742
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C
• InChI: InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)
• InChIKey: XTCIPBHRVYICGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonamido)propanoic acid
• Synonyms: 2-[(4-methoxyphenyl)sulfonamido]propanoic acid; 2-{[(4-Methoxyphenyl)sulfonyl]amino}propanoic acid

Database IDs

• CAS Number: 85622-69-1; 59724-73-1
• MDL Number: MFCD00664347
• PubChem SID: 160978049
• PubChem CID: 362748

CALCULATED PROPERTIES

• Acid pKa: 2.6739492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0562305
• LogD (pH = 7.4): -2.8110156
• Log P: 0.69202894
• Molar Refractivity: 60.1543 cm^3
• Polarizability: 24.287512 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 141 °C
• Hydrophobicity(logP): 1.495

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%