3-(4-methoxybenzenesulfonamido)propanoic acid

• ChemBase ID: 14494
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: c1(S(=O)(=O)NCCC(=O)O)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C10H13NO5S/c1-16-8-2-4-9(5-3-8)17(14,15)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: KBHUTIQWIYFYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-methoxybenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(4-methoxyphenyl)sulfonyl]amino}propanoic acid; 3-(4-Methoxy-benzenesulfonylamino)-propionic acid; 3-(4-methoxyphenylsulfonamido)propanoic acid

Database IDs

• MDL Number: MFCD02331434
• PubChem SID: 160977801
• PubChem CID: 757377

CALCULATED PROPERTIES

• Molar Refractivity: 60.3598 cm^3
• Polarizability: 24.287603 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1340766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9786927
• LogD (pH = 7.4): -3.0963988
• Log P: 0.36027744

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.044

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%