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

• ChemBase ID: 91173
• Molecular Formular: C10H8ClNO3S
• Molecular Mass: 257.69342
• Monoisotopic Mass: 256.9913418
• SMILES: n1c(c2ccccc2)c(c(o1)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1onc(c1S(=O)(=O)Cl)c1ccccc1
• InChI: InChI=1S/C10H8ClNO3S/c1-7-10(16(11,13)14)9(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: GXQBTNFENYVPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1,2-oxazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-3-phenyl-1,2-oxazole-4-sulfonyl chloride
• Synonyms: 5-Methyl-3-phenylisoxazole-4-sulphonyl chloride 97%; 5-methyl-3-phenyl-4-isoxazolesulfonyl chloride

Database IDs

• CAS Number: 857283-56-8
• MDL Number: MFCD06658966
• PubChem SID: 162077877
• PubChem CID: 18525696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.516731
• LogD (pH = 7.4): 2.5167313
• Log P: 2.5167313
• Molar Refractivity: 61.6081 cm^3
• Polarizability: 25.097433 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive

Product Information

• Purity: 97%