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

• ChemBase ID: 21985
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: c1(c(ccc(c1)S(=O)(=O)CC)N1CCCC1)[N+](=O)[O-]
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C12H16N2O4S/c1-2-19(17,18)10-5-6-11(12(9-10)14(15)16)13-7-3-4-8-13/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: OJNNTANAAFVGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692404
• PubChem SID: 160985292
• PubChem CID: 26597556

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.776377
• LogD (pH = 7.4): 1.7763771
• Log P: 1.7763771
• Molar Refractivity: 74.0215 cm^3
• Polarizability: 27.861439 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

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