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

• ChemBase ID: 252466
• Molecular Formular: C17H13NO4S
• Molecular Mass: 327.35442
• Monoisotopic Mass: 327.0565289
• SMILES: S(=O)(=O)(Nc1ccccc1)c1ccc(c2oc(cc2)C=O)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C17H13NO4S/c19-12-15-8-11-17(22-15)13-6-9-16(10-7-13)23(20,21)18-14-4-2-1-3-5-14/h1-12,18H
• InChIKey: ZXWAXYIDBGPZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444336
• PubChem SID: 164308376
• PubChem CID: 16227233

CALCULATED PROPERTIES

• Acid pKa: 7.738063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7986698
• LogD (pH = 7.4): 2.658956
• Log P: 2.8008866
• Molar Refractivity: 86.8788 cm^3
• Polarizability: 34.905766 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.363

Product Information

• Purity: 95%