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

• ChemBase ID: 228685
• Molecular Formular: C17H17FN2O4S
• Molecular Mass: 364.3912832
• Monoisotopic Mass: 364.08930625
• SMILES: S(=O)(=O)(N1CCN(c2ccc(cc2)F)CC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H17FN2O4S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)25(23,24)16-3-1-2-13(12-16)17(21)22/h1-7,12H,8-11H2,(H,21,22)
• InChIKey: ARVDWLWJSODXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478319
• PubChem SID: 164284595
• PubChem CID: 3865561

CALCULATED PROPERTIES

• Acid pKa: 3.750479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80916727
• LogD (pH = 7.4): -0.7218716
• Log P: 2.4605947
• Molar Refractivity: 92.0305 cm^3
• Polarizability: 35.060387 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.908

Product Information

• Purity: 95%