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

• ChemBase ID: 228498
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(c1ccc(/C=C/C(=O)O)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)/C=C/C(=O)O)CC
• InChI: InChI=1S/C13H17NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+
• InChIKey: RDAJKOMQNAPTKQ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
• Synonyms: 3-(4-Diethylsulfamoyl-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD02712012
• PubChem SID: 164284408
• PubChem CID: 2329631

CALCULATED PROPERTIES

• Acid pKa: 3.1247501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44456282
• LogD (pH = 7.4): -1.5546843
• Log P: 1.9030851
• Molar Refractivity: 74.5084 cm^3
• Polarizability: 28.864882 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.492

Product Information

• Purity: 95%