2-(2-chloro-4-nitrobenzenesulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 231797
• Molecular Formular: C15H13ClN2O6S
• Molecular Mass: 384.79152
• Monoisotopic Mass: 384.01828483
• SMILES: S(=O)(=O)(c1c(cc([N+](=O)[O-])cc1)Cl)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1Cl)[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C15H13ClN2O6S/c16-12-9-11(18(21)22)6-7-14(12)25(23,24)17-13(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,13,17H,8H2,(H,19,20)
• InChIKey: ZIGPOBPABDVHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-nitrobenzenesulfonamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-chloro-4-nitrobenzenesulfonamido)-3-phenylpropanoic acid
• Synonyms: 2-(2-Chloro-4-nitro-benzenesulfonylamino)-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD03988552
• PubChem SID: 164287707
• PubChem CID: 3679003

CALCULATED PROPERTIES

• Acid pKa: 2.7497318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36546254
• LogD (pH = 7.4): -0.47479725
• Log P: 3.0500555
• Molar Refractivity: 90.4396 cm^3
• Polarizability: 35.195686 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%