1-[4-(ethanesulfonyl)-2-nitrophenyl]piperazine

• ChemBase ID: 21963
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: c1c(cc(c(c1)N1CCNCC1)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C12H17N3O4S/c1-2-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
• InChIKey: HVFQLLOLGPDWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]piperazine
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]piperazine
• Synonyms: 1-[4-(Ethylsulphonyl)-2-nitrophenyl]piperazine; 1-[4-(Ethylsulfonyl)-2-nitrophenyl]piperazine

Database IDs

• MDL Number: MFCD08692385
• PubChem SID: 160985270
• PubChem CID: 26598058

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9711115
• LogD (pH = 7.4): -0.2983149
• Log P: 0.83465123
• Molar Refractivity: 77.2359 cm^3
• Polarizability: 29.390541 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

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