3-(phenylsulfamoyl)propanoic acid

• ChemBase ID: 250630
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Nc1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C9H11NO4S/c11-9(12)6-7-15(13,14)10-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
• InChIKey: UYRCRWSSMXOTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfamoyl)propanoic acid
• IUPAC Traditional name: 3-(phenylsulfamoyl)propanoic acid
• Synonyms: 3-(anilinosulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD07366453
• PubChem SID: 164306540
• PubChem CID: 7063861

CALCULATED PROPERTIES

• Acid pKa: 3.8121443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.476911
• LogD (pH = 7.4): -3.044602
• Log P: 0.21357027
• Molar Refractivity: 53.649 cm^3
• Polarizability: 21.762976 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%