3-[(E)-2-(4-methylphenyl)ethenesulfonamido]propanoic acid

• ChemBase ID: 249391
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(/C=C/c1ccc(cc1)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C12H15NO4S/c1-10-2-4-11(5-3-10)7-9-18(16,17)13-8-6-12(14)15/h2-5,7,9,13H,6,8H2,1H3,(H,14,15)/b9-7+
• InChIKey: JJQIIVDTEFWDOK-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(4-methylphenyl)ethenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[(E)-2-(4-methylphenyl)ethenesulfonamido]propanoic acid
• Synonyms: 3-({[2-(4-methylphenyl)vinyl]sulfonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD06671218
• PubChem SID: 164305301
• PubChem CID: 6235484

CALCULATED PROPERTIES

• Acid pKa: 3.787258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4621736
• LogD (pH = 7.4): -2.0159678
• Log P: 1.2523308
• Molar Refractivity: 68.7143 cm^3
• Polarizability: 26.9955 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%