4-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid

• ChemBase ID: 231733
• Molecular Formular: C14H21NO4S
• Molecular Mass: 299.38584
• Monoisotopic Mass: 299.11912916
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C14H21NO4S/c1-9-8-10(2)12(4)14(11(9)3)20(18,19)15-7-5-6-13(16)17/h8,15H,5-7H2,1-4H3,(H,16,17)
• InChIKey: VUMSWKCPJSILTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(2,3,5,6-tetramethylbenzenesulfonamido)butanoic acid
• Synonyms: 4-(2,3,5,6-Tetramethyl-benzenesulfonylamino)-butyric acid

Database IDs

• MDL Number: MFCD03980933
• PubChem SID: 164287643
• PubChem CID: 2437240

CALCULATED PROPERTIES

• Acid pKa: 3.694954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0566112
• LogD (pH = 7.4): -0.44741905
• Log P: 2.8602955
• Molar Refractivity: 78.8164 cm^3
• Polarizability: 30.581604 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%