dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 249351
• Molecular Formular: C5H8N2O3S
• Molecular Mass: 176.19362
• Monoisotopic Mass: 176.02556313
• SMILES: S(=O)(=O)(c1c(onc1C)C)N
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N)C
• InChI: InChI=1S/C5H8N2O3S/c1-3-5(11(6,8)9)4(2)10-7-3/h1-2H3,(H2,6,8,9)
• InChIKey: GXRGFHCFXQFLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: dimethyl-1,2-oxazole-4-sulfonamide
• Synonyms: 3,5-dimethylisoxazole-4-sulfonamide

Database IDs

• MDL Number: MFCD00104577
• PubChem SID: 164305261
• PubChem CID: 4962303

CALCULATED PROPERTIES

• Acid pKa: 8.410457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7257213
• LogD (pH = 7.4): -0.76089084
• Log P: -0.72524655
• Molar Refractivity: 39.3991 cm^3
• Polarizability: 15.31567 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.215

Product Information

• Purity: 95%