3-[(E)-2-phenylethenesulfonamido]propanoic acid

• ChemBase ID: 231806
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)6-8-12-17(15,16)9-7-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,13,14)/b9-7+
• InChIKey: KMGIOGNXCLEHQV-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-phenylethenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[(E)-2-phenylethenesulfonamido]propanoic acid
• Synonyms: 3-(2-Phenyl-ethenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD00591256
• PubChem SID: 164287716
• PubChem CID: 2132791

CALCULATED PROPERTIES

• Acid pKa: 3.7573967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0044433
• LogD (pH = 7.4): -2.5426373
• Log P: 0.7389094
• Molar Refractivity: 63.6731 cm^3
• Polarizability: 25.239323 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 123°C
• Hydrophobicity(logP): 1.32

Product Information

• Purity: 95%