(2E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoic acid

• ChemBase ID: 256865
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(c1ccc(/C=C/C(=O)O)cc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C11H13NO4S/c1-2-12-17(15,16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8,12H,2H2,1H3,(H,13,14)/b8-5+
• InChIKey: RIHFEKQEMIDYFO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-{4-[(ethylamino)sulfonyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD09041880
• PubChem SID: 164312775
• PubChem CID: 16768303

CALCULATED PROPERTIES

• Acid pKa: 3.189736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96433437
• LogD (pH = 7.4): -2.125178
• Log P: 1.3226011
• Molar Refractivity: 64.8631 cm^3
• Polarizability: 25.202312 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%