1-(2-nitrobenzenesulfonyl)piperazine

• ChemBase ID: 43737
• Molecular Formular: C10H13N3O4S
• Molecular Mass: 271.29292
• Monoisotopic Mass: 271.06267691
• SMILES: N1(CCNCC1)S(=O)(=O)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13N3O4S/c14-13(15)9-3-1-2-4-10(9)18(16,17)12-7-5-11-6-8-12/h1-4,11H,5-8H2
• InChIKey: DBCUQKKNQBCTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2-nitrobenzenesulfonyl)piperazine
• Synonyms: 1-[(2-Nitrophenyl)sulfonyl]piperazine; 1-[(2-Nitrophenyl)sulphonyl]piperazine; 1-(2-Nitro-benzenesulfonyl)-piperazine

Database IDs

• CAS Number: 301331-16-8
• MDL Number: MFCD00227564
• PubChem SID: 162048500
• PubChem CID: 746514

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2309594
• LogD (pH = 7.4): 0.23209408
• Log P: 0.43068454
• Molar Refractivity: 66.0894 cm^3
• Polarizability: 25.738976 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C; 147 - 149°C
• Hydrophobicity(logP): 0.832

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%