4-(4-methylbenzenesulfonamido)butanoic acid

• ChemBase ID: 57915
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H15NO4S/c1-9-4-6-10(7-5-9)17(15,16)12-8-2-3-11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
• InChIKey: QCMWSRRLJGMSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(4-methylbenzenesulfonamido)butanoic acid
• Synonyms: 4-{[(4-Methylphenyl)sulfonyl]amino}butanoic acid; 4-[(4-methylbenzene)sulfonamido]butanoic acid

Database IDs

• MDL Number: MFCD00222949
• PubChem SID: 162062678
• PubChem CID: 1714937

CALCULATED PROPERTIES

• Acid pKa: 3.5477467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6257004
• LogD (pH = 7.4): -2.0409184
• Log P: 1.3200313
• Molar Refractivity: 63.6928 cm^3
• Polarizability: 25.310616 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.625

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%