5-methyl-1,2-oxazole-4-sulfonyl chloride

• ChemBase ID: 80463
• Molecular Formular: C4H4ClNO3S
• Molecular Mass: 181.59746
• Monoisotopic Mass: 180.96004167
• SMILES: S(=O)(=O)(c1c(onc1)C)Cl
• Canonical SMILES: Cc1oncc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H4ClNO3S/c1-3-4(2-6-9-3)10(5,7)8/h2H,1H3
• InChIKey: STYUNYVEEFPQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-1,2-oxazole-4-sulfonyl chloride
• Synonyms: 4-(Chlorosulphonyl)-5-methylisoxazole; 5-Methylisoxazole-4-sulphonyl chloride; 5-methyl-4-isoxazolesulfonyl chloride

Database IDs

• CAS Number: 321309-26-6
• MDL Number: MFCD02681975
• PubChem SID: 162067583
• PubChem CID: 2776141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48365548
• LogD (pH = 7.4): 0.48365557
• Log P: 0.48365557
• Molar Refractivity: 36.8439 cm^3
• Polarizability: 14.414589 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%; 97%