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

• ChemBase ID: 17443
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: c1(ccc(cc1)CCC(=O)O)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C10H13NO4S/c1-11-16(14,15)9-5-2-8(3-6-9)4-7-10(12)13/h2-3,5-6,11H,4,7H2,1H3,(H,12,13)
• InChIKey: RWDZHAQPBLATJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methylsulfamoyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(methylsulfamoyl)phenyl]propanoic acid
• Synonyms: 3-(4-Methylsulfamoyl-phenyl)-propionic acid; 3-{4-[(methylamino)sulfonyl]phenyl}propanoic acid

Database IDs

• CAS Number: 842975-38-6
• MDL Number: MFCD07186477
• PubChem SID: 160980750
• PubChem CID: 3161909

CALCULATED PROPERTIES

• Acid pKa: 3.348515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2514585
• LogD (pH = 7.4): -2.5307286
• Log P: 0.8852696
• Molar Refractivity: 59.0212 cm^3
• Polarizability: 23.55414 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false