4-[4-(ethanesulfonyl)-2-nitrophenyl]-2,6-dimethylmorpholine

• ChemBase ID: 22089
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: c1(c(ccc(c1)S(=O)(=O)CC)N1CC(OC(C1)C)C)[N+](=O)[O-]
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CC(C)OC(C1)C
• InChI: InChI=1S/C14H20N2O5S/c1-4-22(19,20)12-5-6-13(14(7-12)16(17)18)15-8-10(2)21-11(3)9-15/h5-7,10-11H,4,8-9H2,1-3H3
• InChIKey: WFEGFORBGYLUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(ethanesulfonyl)-2-nitrophenyl]-2,6-dimethylmorpholine
• IUPAC Traditional name: 4-[4-(ethanesulfonyl)-2-nitrophenyl]-2,6-dimethylmorpholine
• Synonyms: 4-[4-(2,6-Dimethylmorpholin-4-yl)-3-nitrophenyl] ethyl sulphone; 2-(2,6-Dimethylmorpholin-4-yl)-5-(ethylsulphonyl)nitrobenzene; 2,6-Dimethyl-4-[4-(ethylsulphonyl)-2-nitrophenyl]morpholine; 4-[4-(Ethylsulfonyl)-2-nitrophenyl]-2,6-dimethylmorpholine

Database IDs

• CAS Number: 942474-22-8
• MDL Number: MFCD08692466
• PubChem SID: 160985396
• PubChem CID: 44119740

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9852291
• LogD (pH = 7.4): 1.9852291
• Log P: 1.9852291
• Molar Refractivity: 84.3926 cm^3
• Polarizability: 32.254025 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

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