1,2-oxazol-3-ylmethanesulfonyl chloride

• ChemBase ID: 277031
• Molecular Formular: C4H4ClNO3S
• Molecular Mass: 181.59746
• Monoisotopic Mass: 180.96004167
• SMILES: S(=O)(=O)(Cc1nocc1)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1ccon1
• InChI: InChI=1S/C4H4ClNO3S/c5-10(7,8)3-4-1-2-9-6-4/h1-2H,3H2
• InChIKey: LZJDCFQEMYUREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982360
• PubChem SID: 164332941
• PubChem CID: 54594458

CALCULATED PROPERTIES

• Acid pKa: 15.382293
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43208072
• LogD (pH = 7.4): 0.4320808
• Log P: 0.4320808
• Molar Refractivity: 36.007 cm^3
• Polarizability: 14.503735 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.586

Product Information

• Purity: 95%