4-(3,4-dimethylbenzenesulfonamido)butanoic acid

• ChemBase ID: 238412
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H17NO4S/c1-9-5-6-11(8-10(9)2)18(16,17)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
• InChIKey: GOFYWSSBNXVGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(3,4-dimethylbenzenesulfonamido)butanoic acid
• Synonyms: 4-{[(3,4-dimethylphenyl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD06655151
• PubChem SID: 164294322
• PubChem CID: 3839527

CALCULATED PROPERTIES

• Acid pKa: 3.4946415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16337723
• LogD (pH = 7.4): -1.5438757
• Log P: 1.8334527
• Molar Refractivity: 68.734 cm^3
• Polarizability: 27.065763 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%