tert-butyl 2-{[(4-methylbenzenesulfonyl)oxy]methyl}morpholine-4-carboxylate

• ChemBase ID: 292129
• Molecular Formular: C17H25NO6S
• Molecular Mass: 371.4485
• Monoisotopic Mass: 371.14025853
• SMILES: O=C(N1CC(COS(=O)(=O)c2ccc(C)cc2)OCC1)OC(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO6S/c1-13-5-7-15(8-6-13)25(20,21)23-12-14-11-18(9-10-22-14)16(19)24-17(2,3)4/h5-8,14H,9-12H2,1-4H3
• InChIKey: LOBHRXDXENCDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[(4-methylbenzenesulfonyl)oxy]methyl}morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2-{[(4-methylbenzenesulfonyl)oxy]methyl}morpholine-4-carboxylate
• Synonyms: tert-Butyl 2-((tosyloxy)methyl)morpholine-4-carboxylate

Database IDs

• CAS Number: 130546-33-7
• PubChem SID: 180677660
• PubChem CID: 19423893

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8055909
• Log P: 2.8055909
• Molar Refractivity: 92.6682 cm^3
• Polarizability: 37.277752 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8055909

PROPERTIES

Product Information

• Purity: 95+%