3-hydroxy-2-(4-methylbenzenesulfonamido)butanoic acid

• ChemBase ID: 11179
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)c1ccc(cc1)C
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C)O
• InChI: InChI=1S/C11H15NO5S/c1-7-3-5-9(6-4-7)18(16,17)12-10(8(2)13)11(14)15/h3-6,8,10,12-13H,1-2H3,(H,14,15)
• InChIKey: SZILOGOOPIXJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(4-methylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 3-hydroxy-2-(4-methylbenzenesulfonamido)butanoic acid
• Synonyms: 3-Hydroxy-2-(toluene-4-sulfonylamino)-butyric acid; 3-hydroxy-2-{[(4-methylphenyl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD00447114
• PubChem SID: 160974486
• PubChem CID: 351573

CALCULATED PROPERTIES

• Acid pKa: 3.1192007
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6200266
• LogD (pH = 7.4): -2.7262166
• Log P: 0.73278666
• Molar Refractivity: 64.6948 cm^3
• Polarizability: 25.984936 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.831

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%