2-[4-(dimethylsulfamoyl)phenyl]propanoic acid

• ChemBase ID: 236039
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1ccc(C(C(=O)O)C)cc1)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C11H15NO4S/c1-8(11(13)14)9-4-6-10(7-5-9)17(15,16)12(2)3/h4-8H,1-3H3,(H,13,14)
• InChIKey: GHLICBYZLCIWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylsulfamoyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-[4-(dimethylsulfamoyl)phenyl]propanoic acid
• Synonyms: 2-[4-(dimethylsulfamoyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD16248969
• PubChem SID: 164291949
• PubChem CID: 61780162

CALCULATED PROPERTIES

• Acid pKa: 3.5389779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74680835
• LogD (pH = 7.4): -2.156011
• Log P: 1.2073632
• Molar Refractivity: 63.8914 cm^3
• Polarizability: 25.37933 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.918

Product Information

• Purity: 95%