4-(5-formylfuran-2-yl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 252420
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: S(=O)(=O)(c1ccc(c2oc(cc2)C=O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)C=O
• InChI: InChI=1S/C12H11NO4S/c1-13-18(15,16)11-5-2-9(3-6-11)12-7-4-10(8-14)17-12/h2-8,13H,1H3
• InChIKey: UMXYHHTUJITSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formylfuran-2-yl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-formylfuran-2-yl)-N-methylbenzenesulfonamide
• Synonyms: 4-(5-formyl-2-furyl)-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD08444311
• PubChem SID: 164308330
• PubChem CID: 16227211

CALCULATED PROPERTIES

• Acid pKa: 9.971414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1429151
• LogD (pH = 7.4): 1.1418974
• Log P: 1.1429281
• Molar Refractivity: 67.1012 cm^3
• Polarizability: 27.17428 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.704

Product Information

• Purity: 95%