4-(2,5-dimethylbenzenesulfonamido)butanoic acid

• ChemBase ID: 234403
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C12H17NO4S/c1-9-5-6-10(2)11(8-9)18(16,17)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
• InChIKey: QZVWTTPTRMUBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(2,5-dimethylbenzenesulfonamido)butanoic acid
• Synonyms: 4-{[(2,5-dimethylphenyl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD05263667
• PubChem SID: 164290313
• PubChem CID: 2119385

CALCULATED PROPERTIES

• Acid pKa: 3.6162758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.046206504
• LogD (pH = 7.4): -1.5042051
• Log P: 1.8334527
• Molar Refractivity: 68.734 cm^3
• Polarizability: 27.066933 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%