4-chloro-3-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 228684
• Molecular Formular: C17H16ClFN2O4S
• Molecular Mass: 398.8363432
• Monoisotopic Mass: 398.0503339
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C17H16ClFN2O4S/c18-15-6-1-12(17(22)23)11-16(15)26(24,25)21-9-7-20(8-10-21)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2,(H,22,23)
• InChIKey: DEVBMUHGZGUTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-ylsulfonyl]benzoic acid
• Synonyms: 4-Chloro-3-[4-(4-fluoro-phenyl)-piperazine-1-sulfonyl]-benzoic acid

Database IDs

• MDL Number: MFCD03478291
• PubChem SID: 164284594
• PubChem CID: 3262769

CALCULATED PROPERTIES

• Acid pKa: 3.7986882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4604043
• LogD (pH = 7.4): -0.09625935
• Log P: 3.0717447
• Molar Refractivity: 96.8353 cm^3
• Polarizability: 37.033516 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.355

Product Information

• Purity: 95%