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

• ChemBase ID: 239197
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(C)C)/C=C/C(=O)O
• InChI: InChI=1S/C12H15NO5S/c1-13(2)19(16,17)11-8-9(5-7-12(14)15)4-6-10(11)18-3/h4-8H,1-3H3,(H,14,15)/b7-5+
• InChIKey: BCKFXBHZZGRKQZ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356036
• PubChem SID: 164295107
• PubChem CID: 2493141

CALCULATED PROPERTIES

• Acid pKa: 3.4141495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0422394
• LogD (pH = 7.4): -2.3674977
• Log P: 1.0317979
• Molar Refractivity: 71.4744 cm^3
• Polarizability: 27.753036 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%