2,4-dichloro-5-{[4-(ethoxycarbonyl)piperazin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 228763
• Molecular Formular: C14H16Cl2N2O6S
• Molecular Mass: 411.25764
• Monoisotopic Mass: 410.0106126
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C14H16Cl2N2O6S/c1-2-24-14(21)17-3-5-18(6-4-17)25(22,23)12-7-9(13(19)20)10(15)8-11(12)16/h7-8H,2-6H2,1H3,(H,19,20)
• InChIKey: FZBLZLPXFQDIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-{[4-(ethoxycarbonyl)piperazin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-[4-(ethoxycarbonyl)piperazin-1-ylsulfonyl]benzoic acid
• Synonyms: 4-(5-Carboxy-2,4-dichloro-benzenesulfonyl)-piperazine-1-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03658024
• PubChem SID: 164284673
• PubChem CID: 2339317

CALCULATED PROPERTIES

• Acid pKa: 2.798877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.69945073
• LogD (pH = 7.4): -1.5517188
• Log P: 1.9424139
• Molar Refractivity: 91.5686 cm^3
• Polarizability: 36.146908 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 94°C
• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%