1,2-oxazole-4-sulfonyl chloride

• ChemBase ID: 271076
• Molecular Formular: C3H2ClNO3S
• Molecular Mass: 167.57088
• Monoisotopic Mass: 166.94439161
• SMILES: S(=O)(=O)(c1conc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1conc1
• InChI: InChI=1S/C3H2ClNO3S/c4-9(6,7)3-1-5-8-2-3/h1-2H
• InChIKey: QTUGUGPSTFTDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-4-sulfonyl chloride
• IUPAC Traditional name: 1,2-oxazole-4-sulfonyl chloride
• Synonyms: 1,2-oxazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD09803793
• PubChem SID: 164326986
• PubChem CID: 18974426

CALCULATED PROPERTIES

• Acid pKa: 17.442984
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28409424
• LogD (pH = 7.4): 0.28409424
• Log P: 0.28409424
• Molar Refractivity: 31.6942 cm^3
• Polarizability: 12.695801 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.851

Product Information

• Purity: 95%