ethyl 3-benzenesulfonamidopropanoate

• ChemBase ID: 241304
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1ccccc1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H15NO4S/c1-2-16-11(13)8-9-12-17(14,15)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
• InChIKey: ZKUQMYDPWHJKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzenesulfonamidopropanoate
• IUPAC Traditional name: ethyl 3-benzenesulfonamidopropanoate
• Synonyms: ethyl 3-benzenesulfonamidopropanoate

Database IDs

• MDL Number: MFCD16240849
• PubChem SID: 164297214
• PubChem CID: 3795547

CALCULATED PROPERTIES

• Acid pKa: 10.1836405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0206428
• LogD (pH = 7.4): 1.0200181
• Log P: 1.0206507
• Molar Refractivity: 63.4143 cm^3
• Polarizability: 25.626354 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%