1,2-oxazol-3-ylmethanesulfonamide

• ChemBase ID: 281116
• Molecular Formular: C4H6N2O3S
• Molecular Mass: 162.16704
• Monoisotopic Mass: 162.00991306
• SMILES: S(=O)(=O)(Cc1nocc1)N
• Canonical SMILES: NS(=O)(=O)Cc1ccon1
• InChI: InChI=1S/C4H6N2O3S/c5-10(7,8)3-4-1-2-9-6-4/h1-2H,3H2,(H2,5,7,8)
• InChIKey: OUTFDTGUYMRODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-3-ylmethanesulfonamide
• IUPAC Traditional name: 1,2-oxazol-3-ylmethanesulfonamide
• Synonyms: 1,2-oxazol-3-ylmethanesulfonamide

Database IDs

• MDL Number: MFCD21602427
• PubChem SID: 180666647
• PubChem CID: 69615604

CALCULATED PROPERTIES

• Acid pKa: 9.637464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9082196
• LogD (pH = 7.4): -0.91041136
• Log P: -0.90819144
• Molar Refractivity: 33.9707 cm^3
• Polarizability: 13.673642 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -1.747

Product Information

• Purity: 95%