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

• ChemBase ID: 230885
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H15NO4S/c1-10(14)11-2-4-12(5-3-11)18(15,16)13-6-8-17-9-7-13/h2-5H,6-9H2,1H3
• InChIKey: VPKDMMVZORPXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholine-4-sulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(morpholine-4-sulfonyl)phenyl]ethanone
• Synonyms: 1-[4-(Morpholine-4-sulfonyl)-phenyl]-ethanone

Database IDs

• CAS Number: 58722-35-3
• MDL Number: MFCD00579865
• PubChem SID: 164286795
• PubChem CID: 746765

CALCULATED PROPERTIES

• Acid pKa: 15.674896
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3657758
• LogD (pH = 7.4): 0.3657758
• Log P: 0.3657758
• Molar Refractivity: 67.4866 cm^3
• Polarizability: 26.721985 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%