4-bromomethanesulfonyl-2,6-dimethylmorpholine

• ChemBase ID: 84172
• Molecular Formular: C7H14BrNO3S
• Molecular Mass: 272.15996
• Monoisotopic Mass: 270.98777631
• SMILES: S(=O)(=O)(N1CC(C)OC(C1)C)CBr
• Canonical SMILES: BrCS(=O)(=O)N1CC(C)OC(C1)C
• InChI: InChI=1S/C7H14BrNO3S/c1-6-3-9(4-7(2)12-6)13(10,11)5-8/h6-7H,3-5H2,1-2H3
• InChIKey: NNFVNCIFRWPQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromomethanesulfonyl-2,6-dimethylmorpholine
• IUPAC Traditional name: 4-bromomethanesulfonyl-2,6-dimethylmorpholine
• Synonyms: 4-[(bromomethyl)sulphonyl]-2,6-dimethylmorpholine

Database IDs

• MDL Number: MFCD00124646
• PubChem SID: 162071288
• PubChem CID: 2781580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48561755
• LogD (pH = 7.4): 0.48561755
• Log P: 0.48561755
• Molar Refractivity: 53.4669 cm^3
• Polarizability: 21.888737 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true