4-(5-tert-butyl-2-methylbenzenesulfonamido)butanoic acid

• ChemBase ID: 233958
• Molecular Formular: C15H23NO4S
• Molecular Mass: 313.41242
• Monoisotopic Mass: 313.13477922
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1C)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1cc(ccc1C)C(C)(C)C
• InChI: InChI=1S/C15H23NO4S/c1-11-7-8-12(15(2,3)4)10-13(11)21(19,20)16-9-5-6-14(17)18/h7-8,10,16H,5-6,9H2,1-4H3,(H,17,18)
• InChIKey: XUNXKZAKYDYDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-tert-butyl-2-methylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(5-tert-butyl-2-methylbenzenesulfonamido)butanoic acid
• Synonyms: 4-{[(5-tert-butyl-2-methylphenyl)sulfonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD04637793
• PubChem SID: 164289868
• PubChem CID: 3431694

CALCULATED PROPERTIES

• Acid pKa: 3.5934358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9633934
• LogD (pH = 7.4): -0.48062316
• Log P: 2.8650875
• Molar Refractivity: 82.3587 cm^3
• Polarizability: 32.560352 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.451

Product Information

• Purity: 95%