3-(4-ethoxybenzenesulfonamido)propanoic acid

• ChemBase ID: 231634
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: S(=O)(=O)(c1ccc(cc1)OCC)NCCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C11H15NO5S/c1-2-17-9-3-5-10(6-4-9)18(15,16)12-8-7-11(13)14/h3-6,12H,2,7-8H2,1H3,(H,13,14)
• InChIKey: KWJIEQMATLWFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxybenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-ethoxybenzenesulfonamido)propanoic acid
• Synonyms: 3-(4-Ethoxy-benzenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD03976173
• PubChem SID: 164287544
• PubChem CID: 2424057

CALCULATED PROPERTIES

• Acid pKa: 3.1325471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6233094
• LogD (pH = 7.4): -2.7398312
• Log P: 0.71708536
• Molar Refractivity: 65.1084 cm^3
• Polarizability: 26.109165 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%