3-{[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl}-4-methoxybenzoic acid

• ChemBase ID: 233495
• Molecular Formular: C18H19ClN2O5S
• Molecular Mass: 410.87186
• Monoisotopic Mass: 410.0703204
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCN(CC1)c1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C18H19ClN2O5S/c1-26-16-6-5-13(18(22)23)11-17(16)27(24,25)21-9-7-20(8-10-21)15-4-2-3-14(19)12-15/h2-6,11-12H,7-10H2,1H3,(H,22,23)
• InChIKey: ZTCATSAXSMPJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl}-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[4-(3-chlorophenyl)piperazin-1-ylsulfonyl]-4-methoxybenzoic acid
• Synonyms: 3-{[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl}-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD03655884
• PubChem SID: 164289405
• PubChem CID: 2386018

CALCULATED PROPERTIES

• Acid pKa: 4.0570107
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4137572
• LogD (pH = 7.4): -0.25678316
• Log P: 2.8688247
• Molar Refractivity: 103.0821 cm^3
• Polarizability: 39.791462 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%