4-(3,4-dichlorobenzenesulfonamido)butanoic acid

• ChemBase ID: 231678
• Molecular Formular: C10H11Cl2NO4S
• Molecular Mass: 312.16964
• Monoisotopic Mass: 310.9785842
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO4S/c11-8-4-3-7(6-9(8)12)18(16,17)13-5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)
• InChIKey: REZJPEDFJOOXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorobenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(3,4-dichlorobenzenesulfonamido)butanoic acid
• Synonyms: 4-(3,4-Dichloro-benzenesulfonylamino)-butyric acid

Database IDs

• MDL Number: MFCD03978345
• PubChem SID: 164287588
• PubChem CID: 2431656

CALCULATED PROPERTIES

• Acid pKa: 3.2250261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23917899
• LogD (pH = 7.4): -1.4362323
• Log P: 2.0146992
• Molar Refractivity: 68.2612 cm^3
• Polarizability: 27.497696 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.84

Product Information

• Purity: 95%