2-benzenesulfonamido-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 232654
• Molecular Formular: C11H15NO4S2
• Molecular Mass: 289.3711
• Monoisotopic Mass: 289.04424997
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H15NO4S2/c1-17-8-7-10(11(13)14)12-18(15,16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
• InChIKey: QUSPUZQKMRMVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-benzenesulfonamido-4-(methylsulfanyl)butanoic acid
• Synonyms: 4-(methylthio)-2-[(phenylsulfonyl)amino]butanoic acid

Database IDs

• CAS Number: 51786-15-3
• MDL Number: MFCD01250166
• PubChem SID: 164288564
• PubChem CID: 3808366

CALCULATED PROPERTIES

• Acid pKa: 3.2276328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7501749
• LogD (pH = 7.4): -1.9399642
• Log P: 1.5011286
• Molar Refractivity: 70.7798 cm^3
• Polarizability: 28.44845 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.365

Product Information

• Purity: 95%