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

• ChemBase ID: 275903
• Molecular Formular: C4H3Cl2NO3S
• Molecular Mass: 216.04252
• Monoisotopic Mass: 214.92106932
• SMILES: S(=O)(=O)(c1c(onc1C)Cl)Cl
• Canonical SMILES: Cc1noc(c1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C4H3Cl2NO3S/c1-2-3(11(6,8)9)4(5)10-7-2/h1H3
• InChIKey: ALOGQQNILXOVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1,2-oxazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-3-methyl-1,2-oxazole-4-sulfonyl chloride
• Synonyms: 5-chloro-3-methyl-1,2-oxazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD18917419
• PubChem SID: 164331813
• PubChem CID: 54593911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7345196
• LogD (pH = 7.4): 0.7345197
• Log P: 0.7345197
• Molar Refractivity: 41.0916 cm^3
• Polarizability: 16.535725 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.714

Product Information

• Purity: 95%