3-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid

• ChemBase ID: 239223
• Molecular Formular: C15H23NO4S
• Molecular Mass: 313.41242
• Monoisotopic Mass: 313.13477922
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C15H23NO4S/c1-8(2)13(15(17)18)16-21(19,20)14-11(5)9(3)7-10(4)12(14)6/h7-8,13,16H,1-6H3,(H,17,18)
• InChIKey: FSSJWNVCOOWYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid
• Synonyms: 3-methyl-2-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD05148303
• PubChem SID: 164295133
• PubChem CID: 3495343

CALCULATED PROPERTIES

• Acid pKa: 3.6620455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9554095
• LogD (pH = 7.4): 0.47029456
• Log P: 3.790881
• Molar Refractivity: 82.8515 cm^3
• Polarizability: 32.414257 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.041

Product Information

• Purity: 95%