1-[3-(morpholine-4-sulfonyl)phenyl]ethan-1-one

• ChemBase ID: 277982
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H15NO4S/c1-10(14)11-3-2-4-12(9-11)18(15,16)13-5-7-17-8-6-13/h2-4,9H,5-8H2,1H3
• InChIKey: PQNOXRJMJNAIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholine-4-sulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(morpholine-4-sulfonyl)phenyl]ethanone
• Synonyms: 1-[3-(morpholine-4-sulfonyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD04446099
• PubChem SID: 164333892
• PubChem CID: 962213

CALCULATED PROPERTIES

• Acid pKa: 15.740391
• 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: 26.721489 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%