4-(4-chloro-3-nitrobenzenesulfonyl)morpholine

• ChemBase ID: 81480
• Molecular Formular: C10H11ClN2O5S
• Molecular Mass: 306.72274
• Monoisotopic Mass: 306.00772014
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])N1CCOCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H11ClN2O5S/c11-9-2-1-8(7-10(9)13(14)15)19(16,17)12-3-5-18-6-4-12/h1-2,7H,3-6H2
• InChIKey: ZWXQXPHBRFHIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-nitrobenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(4-chloro-3-nitrobenzenesulfonyl)morpholine
• Synonyms: 4-[(4-chloro-3-nitrophenyl)sulphonyl]morpholine; 4-(4-Chloro-3-nitro-benzenesulfonyl)-morpholine

Database IDs

• CAS Number: 22179-31-3
• MDL Number: MFCD00121800
• PubChem SID: 162068599
• PubChem CID: 2777378

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3521571
• LogD (pH = 7.4): 1.3521571
• Log P: 1.3521571
• Molar Refractivity: 69.2133 cm^3
• Polarizability: 26.95952 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%