2-(4-bromobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 234041
• Molecular Formular: C11H14BrNO4S2
• Molecular Mass: 368.26716
• Monoisotopic Mass: 366.95476193
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1ccc(cc1)Br
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H14BrNO4S2/c1-18-7-6-10(11(14)15)13-19(16,17)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)
• InChIKey: ZTVZFJITCKNWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05148151
• PubChem SID: 164289951
• PubChem CID: 3853968

CALCULATED PROPERTIES

• Acid pKa: 2.6258261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5181292
• LogD (pH = 7.4): -1.2378817
• Log P: 2.2698812
• Molar Refractivity: 78.4026 cm^3
• Polarizability: 31.378107 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%