2-(4-methylbenzenesulfonyl)-5-nitrofuran

• ChemBase ID: 313182
• Molecular Formular: C11H9NO5S
• Molecular Mass: 267.25786
• Monoisotopic Mass: 267.02014339
• SMILES: c1c(ccc(c1)C)S(=O)(=O)c1ccc(o1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3
• InChIKey: GAUHIPWCDXOLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)-5-nitrofuran
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)-5-nitrofuran
• Synonyms: NSC697923

Database IDs

• CAS Number: 343351-67-7

CALCULATED PROPERTIES

• Acid pKa: 19.295778
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7003136
• LogD (pH = 7.4): 2.7003136
• Log P: 2.7003136
• Molar Refractivity: 61.9719 cm^3
• Polarizability: 25.006365 Å^3
• Polar Surface Area: 90.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: E2 conjugating

Product Information

• Salt Data: Free Base