2,5-dimethylfuran-3-sulfonamide

• ChemBase ID: 275424
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: c1(S(=O)(=O)N)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C6H9NO3S/c1-4-3-6(5(2)10-4)11(7,8)9/h3H,1-2H3,(H2,7,8,9)
• InChIKey: SGKVBVKVYUQAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylfuran-3-sulfonamide
• IUPAC Traditional name: 2,5-dimethylfuran-3-sulfonamide
• Synonyms: 2,5-dimethylfuran-3-sulfonamide

Database IDs

• PubChem SID: 164331334
• PubChem CID: 57575205

CALCULATED PROPERTIES

• Acid pKa: 9.434095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11859997
• LogD (pH = 7.4): 0.1151058
• Log P: 0.11864475
• Molar Refractivity: 41.0287 cm^3
• Polarizability: 16.118883 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%