4-(3-nitrobenzenesulfonyl)piperazin-2-one

• ChemBase ID: 257036
• Molecular Formular: C10H11N3O5S
• Molecular Mass: 285.27644
• Monoisotopic Mass: 285.04194147
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1NCCN(C1)S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O5S/c14-10-7-12(5-4-11-10)19(17,18)9-3-1-2-8(6-9)13(15)16/h1-3,6H,4-5,7H2,(H,11,14)
• InChIKey: OUPIGHVJMVXBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrobenzenesulfonyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-nitrobenzenesulfonyl)piperazin-2-one
• Synonyms: 4-[(3-nitrophenyl)sulfonyl]piperazin-2-one

Database IDs

• MDL Number: MFCD11099556
• PubChem SID: 164312946
• PubChem CID: 39869788

CALCULATED PROPERTIES

• Acid pKa: 12.556819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3101953
• LogD (pH = 7.4): -0.31019795
• Log P: -0.31019527
• Molar Refractivity: 66.1685 cm^3
• Polarizability: 25.52629 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%