4-acetyl-N-(furan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 233834
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C13H13NO4S/c1-10(15)11-4-6-13(7-5-11)19(16,17)14-9-12-3-2-8-18-12/h2-8,14H,9H2,1H3
• InChIKey: IXVMRHFCCUTRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-(furan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N-(furan-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-acetyl-N-(2-furylmethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD04638742
• PubChem SID: 164289744
• PubChem CID: 2414071

CALCULATED PROPERTIES

• Acid pKa: 9.830411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1453019
• LogD (pH = 7.4): 1.1438947
• Log P: 1.1453199
• Molar Refractivity: 70.5189 cm^3
• Polarizability: 27.681654 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%