(2E)-3-{4-[(propan-2-yl)sulfamoyl]phenyl}prop-2-enoic acid

• ChemBase ID: 257718
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C12H15NO4S/c1-9(2)13-18(16,17)11-6-3-10(4-7-11)5-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)/b8-5+
• InChIKey: JSZAOWXWUFOQKI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(propan-2-yl)sulfamoyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(isopropylsulfamoyl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-{4-[(isopropylamino)sulfonyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD09041881
• PubChem SID: 164313628
• PubChem CID: 16768304

CALCULATED PROPERTIES

• Acid pKa: 3.1894782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54800135
• LogD (pH = 7.4): -1.7086596
• Log P: 1.739176
• Molar Refractivity: 69.2819 cm^3
• Polarizability: 27.03278 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%