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

• ChemBase ID: 237475
• Molecular Formular: C4H4ClNO3S
• Molecular Mass: 181.59746
• Monoisotopic Mass: 180.96004167
• SMILES: S(=O)(=O)(c1c(noc1)C)Cl
• Canonical SMILES: Cc1nocc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H4ClNO3S/c1-3-4(2-9-6-3)10(5,7)8/h2H,1H3
• InChIKey: BNAOWTZDVYTZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-oxazole-4-sulfonyl chloride
• IUPAC Traditional name: 3-methyl-1,2-oxazole-4-sulfonyl chloride
• Synonyms: 3-methyl-1,2-oxazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD12403820
• PubChem SID: 164293385
• PubChem CID: 20623674

CALCULATED PROPERTIES

• Acid pKa: 17.936403
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4154643
• LogD (pH = 7.4): 0.4154644
• Log P: 0.4154644
• Molar Refractivity: 36.2857 cm^3
• Polarizability: 14.411916 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.582

Product Information

• Purity: 95%