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

• ChemBase ID: 257664
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cc(/C=C/C(=O)O)ccc1OC
• InChI: InChI=1S/C12H15NO5S/c1-3-13-19(16,17)11-8-9(5-7-12(14)15)4-6-10(11)18-2/h4-8,13H,3H2,1-2H3,(H,14,15)/b7-5+
• InChIKey: KXJVOVHMKUJLRY-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041332
• PubChem SID: 164313574
• PubChem CID: 16767908

CALCULATED PROPERTIES

• Acid pKa: 3.2448645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0701452
• LogD (pH = 7.4): -2.2747705
• Log P: 1.1649297
• Molar Refractivity: 71.3263 cm^3
• Polarizability: 27.753166 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.345

Product Information

• Purity: 95%