4-[4-(2-bromoethoxy)benzenesulfonyl]morpholine

• ChemBase ID: 250864
• Molecular Formular: C12H16BrNO4S
• Molecular Mass: 350.22874
• Monoisotopic Mass: 348.998341
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)OCCBr
• Canonical SMILES: BrCCOc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H16BrNO4S/c13-5-8-18-11-1-3-12(4-2-11)19(15,16)14-6-9-17-10-7-14/h1-4H,5-10H2
• InChIKey: RNGPYGSMWJMZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-bromoethoxy)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[4-(2-bromoethoxy)benzenesulfonyl]morpholine
• Synonyms: 4-{[4-(2-bromoethoxy)phenyl]sulfonyl}morpholine

Database IDs

• MDL Number: MFCD07689463
• PubChem SID: 164306774
• PubChem CID: 7131580

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5004421
• LogD (pH = 7.4): 1.5004421
• Log P: 1.5004421
• Molar Refractivity: 75.8738 cm^3
• Polarizability: 30.159843 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%