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

• ChemBase ID: 256860
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(c1ccc(/C=C/C(=O)O)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)/C=C/C(=O)O)C
• InChI: InChI=1S/C11H13NO4S/c1-12(2)17(15,16)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)/b8-5+
• InChIKey: BOVKAMOMPROOMA-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041016
• PubChem SID: 164312770
• PubChem CID: 16767659

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.2682261
• Log P: 1.1894692
• Molar Refractivity: 65.0112 cm^3
• Polarizability: 25.202183 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.125237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1577256

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%