4-[4-(bromomethyl)benzenesulfonyl]morpholine

• ChemBase ID: 83136
• Molecular Formular: C11H14BrNO3S
• Molecular Mass: 320.20276
• Monoisotopic Mass: 318.98777631
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H14BrNO3S/c12-9-10-1-3-11(4-2-10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-9H2
• InChIKey: UJQIDMWXPJOIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(bromomethyl)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[4-(bromomethyl)benzenesulfonyl]morpholine
• Synonyms: 4-{[4-(Bromomethyl)phenyl]sulphonyl}morpholine

Database IDs

• CAS Number: 138385-04-3
• MDL Number: MFCD03086214
• PubChem SID: 162070255
• PubChem CID: 2779680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5808656
• LogD (pH = 7.4): 1.5808656
• Log P: 1.5808656
• Molar Refractivity: 69.9342 cm^3
• Polarizability: 27.595324 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant