1-(4-nitrobenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 233478
• Molecular Formular: C10H14ClN3O4S
• Molecular Mass: 307.75386
• Monoisotopic Mass: 307.03935462
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc([N+](=O)[O-])cc1.Cl
• Canonical SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])N1CCNCC1.Cl
• InChI: InChI=1S/C10H13N3O4S.ClH/c14-13(15)9-1-3-10(4-2-9)18(16,17)12-7-5-11-6-8-12;/h1-4,11H,5-8H2;1H
• InChIKey: JTPWHBIELFPYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-nitrobenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(4-nitrophenyl)sulfonyl]piperazine hydrochloride

Database IDs

• CAS Number: 403825-44-5
• MDL Number: MFCD07286044
• PubChem SID: 164289388
• PubChem CID: 16243336

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: 25.734684 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100°C
• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%
• Salt Data: HCl