2-methyl-4-(4-methylbenzenesulfonyl)morpholine

• ChemBase ID: 292742
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: O=S(=O)(N1CC(C)OCC1)c1ccc(C)cc1
• Canonical SMILES: CC1OCCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H17NO3S/c1-10-3-5-12(6-4-10)17(14,15)13-7-8-16-11(2)9-13/h3-6,11H,7-9H2,1-2H3
• InChIKey: XDXWOKFNRGHQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-methylbenzenesulfonyl)morpholine
• IUPAC Traditional name: 2-methyl-4-(4-methylbenzenesulfonyl)morpholine
• Synonyms: 2-Methyl-4-tosylmorpholine

Database IDs

• CAS Number: 503469-23-6
• PubChem SID: 180678273
• PubChem CID: 21106412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7381247
• LogD (pH = 7.4): 1.7381247
• Log P: 1.7381247
• Molar Refractivity: 66.5438 cm^3
• Polarizability: 26.55394 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%