2-bromo-1-[4-(morpholine-4-sulfonyl)phenyl]ethan-1-one

• ChemBase ID: 243766
• Molecular Formular: C12H14BrNO4S
• Molecular Mass: 348.21286
• Monoisotopic Mass: 346.98269093
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(C(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H14BrNO4S/c13-9-12(15)10-1-3-11(4-2-10)19(16,17)14-5-7-18-8-6-14/h1-4H,5-9H2
• InChIKey: AOXMRCRZFSYCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(morpholine-4-sulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(morpholine-4-sulfonyl)phenyl]ethanone
• Synonyms: 2-bromo-1-[4-(morpholin-4-ylsulfonyl)phenyl]ethanone

Database IDs

• CAS Number: 58760-59-1
• MDL Number: MFCD06373453
• PubChem SID: 164299676
• PubChem CID: 2534976

CALCULATED PROPERTIES

• Acid pKa: 15.078701
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0886148
• LogD (pH = 7.4): 1.0886148
• Log P: 1.0886148
• Molar Refractivity: 75.2233 cm^3
• Polarizability: 29.56246 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%