3-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 57913
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H13NO4S/c1-8-2-4-9(5-3-8)16(14,15)11-7-6-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: PPDKUGSOVUQARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: N-[(4-Methylphenyl)sulfonyl]-beta-alanine; 3-(Toluene-4-sulfonylamino)-propionic acid

Database IDs

• CAS Number: 42908-33-8
• MDL Number: MFCD00453693
• PubChem SID: 162062676
• PubChem CID: 266802

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.3736331
• Log P: 1.03137
• Molar Refractivity: 58.9378 cm^3
• Polarizability: 23.484062 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3932045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0627054

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.265

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%