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

• ChemBase ID: 257694
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(c1ccc(/C=C/C(=O)O)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-2-9-13-18(16,17)11-6-3-10(4-7-11)5-8-12(14)15/h3-8,13H,2,9H2,1H3,(H,14,15)/b8-5+
• InChIKey: WNTCSDRAVPOHIG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041264
• PubChem SID: 164313604
• PubChem CID: 16767855

CALCULATED PROPERTIES

• Acid pKa: 3.1897175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44182932
• LogD (pH = 7.4): -1.6026601
• Log P: 1.8451234
• Molar Refractivity: 69.3871 cm^3
• Polarizability: 27.032803 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%