4-(5-bromo-2-methoxybenzenesulfonyl)morpholine

• ChemBase ID: 92698
• Molecular Formular: C11H14BrNO4S
• Molecular Mass: 336.20216
• Monoisotopic Mass: 334.98269093
• SMILES: N1(S(=O)(=O)c2cc(ccc2OC)Br)CCOCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)Br
• InChI: InChI=1S/C11H14BrNO4S/c1-16-10-3-2-9(12)8-11(10)18(14,15)13-4-6-17-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: VTEGRVPWQCKYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-2-methoxybenzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(5-bromo-2-methoxybenzenesulfonyl)morpholine
• Synonyms: 4-Bromo-2-(morpholin-4-ylsulphonyl)anisole 98%

Database IDs

• CAS Number: 325809-68-5
• MDL Number: MFCD02043681
• PubChem SID: 162079396
• PubChem CID: 775747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4192096
• LogD (pH = 7.4): 1.4192096
• Log P: 1.4192096
• Molar Refractivity: 71.1698 cm^3
• Polarizability: 28.444323 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155°C

Safety Information

• Storage Warning: Irritant/Keep Cold