4-(5-formylfuran-2-yl)benzene-1-sulfonamide

• ChemBase ID: 84144
• Molecular Formular: C11H9NO4S
• Molecular Mass: 251.25846
• Monoisotopic Mass: 251.02522877
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccc(o1)C=O)N
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C11H9NO4S/c12-17(14,15)10-4-1-8(2-5-10)11-6-3-9(7-13)16-11/h1-7H,(H2,12,14,15)
• InChIKey: CTFUCNXKRYTIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formylfuran-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-formylfuran-2-yl)benzenesulfonamide
• Synonyms: 4-(5-Formylfur-2-yl)benzene-1-sulphonamide; 4-(5-formylfuran-2-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD00207090
• PubChem SID: 162071260
• PubChem CID: 670478

CALCULATED PROPERTIES

• Acid pKa: 10.013032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91924024
• LogD (pH = 7.4): 0.9183154
• Log P: 0.91925204
• Molar Refractivity: 62.2045 cm^3
• Polarizability: 25.338833 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant