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

• ChemBase ID: 233565
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(NC(C(=O)O)C)/C=C/c1ccccc1
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C11H13NO4S/c1-9(11(13)14)12-17(15,16)8-7-10-5-3-2-4-6-10/h2-9,12H,1H3,(H,13,14)/b8-7+
• InChIKey: NKYUDVGTQNQVHW-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-phenylethenesulfonamido]propanoic acid
• IUPAC Traditional name: 2-[(E)-2-phenylethenesulfonamido]propanoic acid
• Synonyms: 2-({[2-phenylvinyl]sulfonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD03987303
• PubChem SID: 164289475
• PubChem CID: 5919088

CALCULATED PROPERTIES

• Acid pKa: 3.4323483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98593575
• LogD (pH = 7.4): -2.323598
• Log P: 1.070661
• Molar Refractivity: 63.4676 cm^3
• Polarizability: 25.23932 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 60°C
• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%