4-[4-(ethanesulfonyl)-2-nitrophenyl]morpholine

• ChemBase ID: 21964
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: c1c(cc(c(c1)N1CCOCC1)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C12H16N2O5S/c1-2-20(17,18)10-3-4-11(12(9-10)14(15)16)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3
• InChIKey: GFGALLGZYPTNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(ethanesulfonyl)-2-nitrophenyl]morpholine
• IUPAC Traditional name: 4-[4-(ethanesulfonyl)-2-nitrophenyl]morpholine
• Synonyms: 5-(Ethylsulphonyl)-2-(morpholin-4-yl)nitrobenzene; Ethyl 4-(morpholin-4-yl)-3-nitrophenyl sulphone; 4-[4-(Ethylsulphonyl)-2-nitrophenyl]morpholine; 4-[4-(Ethylsulfonyl)-2-nitrophenyl]morpholine

Database IDs

• CAS Number: 942474-41-1
• MDL Number: MFCD08692386
• PubChem SID: 160985271
• PubChem CID: 26597330

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1520791
• LogD (pH = 7.4): 1.1520791
• Log P: 1.1520791
• Molar Refractivity: 75.555 cm^3
• Polarizability: 28.603937 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-99°C

Safety Information

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