4-(4-bromo-3-methylbenzenesulfonyl)morpholine

• ChemBase ID: 290555
• Molecular Formular: C11H14BrNO3S
• Molecular Mass: 320.20276
• Monoisotopic Mass: 318.98777631
• SMILES: O=S(=O)(N1CCOCC1)c1ccc(Br)c(C)c1
• Canonical SMILES: Brc1ccc(cc1C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H14BrNO3S/c1-9-8-10(2-3-11(9)12)17(14,15)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: OSTDJJMHHWTMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-3-methylbenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(4-bromo-3-methylbenzenesulfonyl)morpholine
• Synonyms: 4-((4-Bromo-3-methylphenyl)sulfonyl)morpholine

Database IDs

• CAS Number: 380846-85-5
• PubChem SID: 180676086
• PubChem CID: 2561513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0903022
• LogD (pH = 7.4): 2.0903022
• Log P: 2.0903022
• Molar Refractivity: 69.7478 cm^3
• Polarizability: 27.618597 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%