1-(4-methoxy-3-nitrobenzenesulfonyl)piperazine

• ChemBase ID: 236241
• Molecular Formular: C11H15N3O5S
• Molecular Mass: 301.3189
• Monoisotopic Mass: 301.0732416
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)OC)N1CCNCC1
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C11H15N3O5S/c1-19-11-3-2-9(8-10(11)14(15)16)20(17,18)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
• InChIKey: JSWKSHLRFKOQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-nitrobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-methoxy-3-nitrobenzenesulfonyl)piperazine
• Synonyms: 1-[(4-methoxy-3-nitrophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD03502874
• PubChem SID: 164292151
• PubChem CID: 3299304

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3886315
• LogD (pH = 7.4): 0.074422516
• Log P: 0.2730133
• Molar Refractivity: 72.5526 cm^3
• Polarizability: 28.292595 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%