5-[4-(morpholine-4-sulfonyl)phenyl]furan-2-carbaldehyde

• ChemBase ID: 229002
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(c2oc(cc2)C=O)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H15NO5S/c17-11-13-3-6-15(21-13)12-1-4-14(5-2-12)22(18,19)16-7-9-20-10-8-16/h1-6,11H,7-10H2
• InChIKey: BJUXHAHWMAUFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(morpholine-4-sulfonyl)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[4-(morpholine-4-sulfonyl)phenyl]furan-2-carbaldehyde
• Synonyms: 5-[4-(Morpholine-4-sulfonyl)-phenyl]-furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD02708571
• PubChem SID: 164284912
• PubChem CID: 2064135

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1481037
• LogD (pH = 7.4): 1.1481037
• Log P: 1.1481037
• Molar Refractivity: 81.0724 cm^3
• Polarizability: 32.67761 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%