3-(5-formylfuran-2-yl)benzene-1-sulfonamide

• ChemBase ID: 85874
• Molecular Formular: C11H9NO4S
• Molecular Mass: 251.25846
• Monoisotopic Mass: 251.02522877
• SMILES: S(=O)(=O)(c1cccc(c1)c1ccc(o1)C=O)N
• Canonical SMILES: O=Cc1ccc(o1)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C11H9NO4S/c12-17(14,15)10-3-1-2-8(6-10)11-5-4-9(7-13)16-11/h1-7H,(H2,12,14,15)
• InChIKey: ALJNYCGSRQOCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formylfuran-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(5-formylfuran-2-yl)benzenesulfonamide
• Synonyms: 3-(5-Formylfur-2-yl)benzenesulphonamide; 5-(3-Sulphamoylphenyl)furan-2-carboxaldehyde; 3-(5-formyl-2-furyl)benzenesulfonamide

Database IDs

• CAS Number: 306935-94-4
• MDL Number: MFCD02063358
• PubChem SID: 162072990
• PubChem CID: 721835

CALCULATED PROPERTIES

• Acid pKa: 10.040279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91924095
• LogD (pH = 7.4): 0.9183723
• Log P: 0.91925204
• Molar Refractivity: 62.2045 cm^3
• Polarizability: 25.338238 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%