4-(3-nitrobenzenesulfonyl)morpholine

• ChemBase ID: 300005
• Molecular Formular: C10H12N2O5S
• Molecular Mass: 272.27768
• Monoisotopic Mass: 272.04669249
• SMILES: c1cc(cc(c1)S(=O)(=O)N1CCOCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H12N2O5S/c13-12(14)9-2-1-3-10(8-9)18(15,16)11-4-6-17-7-5-11/h1-3,8H,4-7H2
• InChIKey: XCYXNNGNLAIXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrobenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(3-nitrobenzenesulfonyl)morpholine
• Synonyms: 4-(3-Nitrophenylsulfonyl)morpholine; 4-(3-NITROPHENYLSULFONYL)MORPHOLINE

Database IDs

• CAS Number: 91619-33-9
• MDL Number: MFCD00622715

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.74811244
• LogD (pH = 7.4): 0.74811244
• Log P: 0.74811244
• Molar Refractivity: 63.4043 cm^3
• Polarizability: 24.958668 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 98%