N-[(5-formylfuran-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase ID: 17676
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: c1(CN(S(=O)(=O)C)C)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C8H11NO4S/c1-9(14(2,11)12)5-7-3-4-8(6-10)13-7/h3-4,6H,5H2,1-2H3
• InChIKey: QPAHVGJSSMSJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-formylfuran-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[(5-formylfuran-2-yl)methyl]-N-methylmethanesulfonamide
• Synonyms: N-(5-Formyl-furan-2-ylmethyl)-N-methyl-methanesulfonamide; N-[(5-formyl-2-furyl)methyl]-N-methylmethanesulfonamide

Database IDs

• CAS Number: 878427-52-2
• MDL Number: MFCD07186524
• PubChem SID: 160980983
• PubChem CID: 3163877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.67067415
• LogD (pH = 7.4): -0.67067415
• Log P: -0.67067415
• Molar Refractivity: 51.3253 cm^3
• Polarizability: 20.06158 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false