(2E)-4-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-4-oxobut-2-enoic acid

• ChemBase ID: 234273
• Molecular Formular: C15H18N2O5S
• Molecular Mass: 338.37882
• Monoisotopic Mass: 338.09364269
• SMILES: S(=O)(=O)(N1CCN(C(=O)/C=C/C(=O)O)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)/C=C/C(=O)O
• InChI: InChI=1S/C15H18N2O5S/c1-12-2-4-13(5-3-12)23(21,22)17-10-8-16(9-11-17)14(18)6-7-15(19)20/h2-7H,8-11H2,1H3,(H,19,20)/b7-6+
• InChIKey: OPQUWQJTQSFPKS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• Synonyms: (2E)-4-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD04639667
• PubChem SID: 164290183
• PubChem CID: 2423758

CALCULATED PROPERTIES

• Acid pKa: 3.1157222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5744348
• LogD (pH = 7.4): -2.664988
• Log P: 0.7964954
• Molar Refractivity: 85.3351 cm^3
• Polarizability: 32.94868 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%