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

• ChemBase ID: 234089
• Molecular Formular: C14H16N2O5S
• Molecular Mass: 324.35224
• Monoisotopic Mass: 324.07799262
• SMILES: S(=O)(=O)(N1CCN(C(=O)/C=C/C(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H16N2O5S/c17-13(6-7-14(18)19)15-8-10-16(11-9-15)22(20,21)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,18,19)/b7-6+
• InChIKey: HAHZRPHGEPKIEE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobut-2-enoic acid
• Synonyms: (2E)-4-oxo-4-[4-(phenylsulfonyl)piperazin-1-yl]but-2-enoic acid

Database IDs

• MDL Number: MFCD04639666
• PubChem SID: 164289999
• PubChem CID: 2423753

CALCULATED PROPERTIES

• Acid pKa: 3.1025758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1004963
• LogD (pH = 7.4): -3.180361
• Log P: 0.28307402
• Molar Refractivity: 80.2939 cm^3
• Polarizability: 31.195417 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.648

Product Information

• Purity: 95%