1-(3-nitrobenzenesulfonyl)piperazine

• ChemBase ID: 234029
• Molecular Formular: C10H13N3O4S
• Molecular Mass: 271.29292
• Monoisotopic Mass: 271.06267691
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13N3O4S/c14-13(15)9-2-1-3-10(8-9)18(16,17)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2
• InChIKey: WTPICTPGGQCHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3-nitrobenzenesulfonyl)piperazine
• Synonyms: 1-[(3-nitrophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD03444520
• PubChem SID: 164289939
• PubChem CID: 3849842

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2309601
• LogD (pH = 7.4): 0.23209378
• Log P: 0.43068454
• Molar Refractivity: 66.0894 cm^3
• Polarizability: 25.734346 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%