3-[4-(diethylsulfamoyl)phenyl]propanoic acid

• ChemBase ID: 250099
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)CCC(=O)O)CC
• InChI: InChI=1S/C13H19NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,16)
• InChIKey: UJPDUPAQLUGRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(diethylsulfamoyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(diethylsulfamoyl)phenyl]propanoic acid
• Synonyms: 3-{4-[(diethylamino)sulfonyl]phenyl}propanoic acid

Database IDs

• CAS Number: 867329-87-1
• MDL Number: MFCD07339521
• PubChem SID: 164306009
• PubChem CID: 7130659

CALCULATED PROPERTIES

• Acid pKa: 3.2779293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3812176
• LogD (pH = 7.4): -1.6081209
• Log P: 1.8225616
• Molar Refractivity: 73.4151 cm^3
• Polarizability: 29.041393 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%