2-(2,4-dimethylbenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 234152
• Molecular Formular: C13H19NO4S2
• Molecular Mass: 317.42426
• Monoisotopic Mass: 317.07555009
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1c(cc(cc1)C)C
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C13H19NO4S2/c1-9-4-5-12(10(2)8-9)20(17,18)14-11(13(15)16)6-7-19-3/h4-5,8,11,14H,6-7H2,1-3H3,(H,15,16)
• InChIKey: BUZREBMUVLYWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04636917
• PubChem SID: 164290062
• PubChem CID: 4355114

CALCULATED PROPERTIES

• Acid pKa: 3.461246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4990688
• LogD (pH = 7.4): -0.85886955
• Log P: 2.5279713
• Molar Refractivity: 80.8622 cm^3
• Polarizability: 31.962664 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%