3-[(4-benzylpiperazin-1-yl)sulfonyl]-4-fluorobenzoic acid

• ChemBase ID: 264220
• Molecular Formular: C18H19FN2O4S
• Molecular Mass: 378.4178632
• Monoisotopic Mass: 378.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1)F
• InChI: InChI=1S/C18H19FN2O4S/c19-16-7-6-15(18(22)23)12-17(16)26(24,25)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
• InChIKey: UOPUCDMCLMFVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-benzylpiperazin-1-yl)sulfonyl]-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(4-benzylpiperazin-1-ylsulfonyl)-4-fluorobenzoic acid
• Synonyms: 3-[(4-benzylpiperazine-1-)sulfonyl]-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD13196284
• PubChem SID: 164320130
• PubChem CID: 45425057

CALCULATED PROPERTIES

• Acid pKa: 3.8239691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25848815
• LogD (pH = 7.4): -0.7732874
• Log P: 0.31049532
• Molar Refractivity: 96.1446 cm^3
• Polarizability: 37.25347 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%