2-(4-tert-butylbenzenesulfonamido)propanoic acid

• ChemBase ID: 239382
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H19NO4S/c1-9(12(15)16)14-19(17,18)11-7-5-10(6-8-11)13(2,3)4/h5-9,14H,1-4H3,(H,15,16)
• InChIKey: PEGZKAPFHJHBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-tert-butylbenzenesulfonamido)propanoic acid
• Synonyms: 2-{[(4-tert-butylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• CAS Number: 159855-98-8
• MDL Number: MFCD01052846
• PubChem SID: 164295292
• PubChem CID: 4868365

CALCULATED PROPERTIES

• Acid pKa: 2.8851457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17126909
• LogD (pH = 7.4): -1.0924209
• Log P: 2.3947566
• Molar Refractivity: 72.357 cm^3
• Polarizability: 28.96775 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%