5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonyl chloride

• ChemBase ID: 308806
• Molecular Formular: C8H6ClNO4S
• Molecular Mass: 247.65554
• Monoisotopic Mass: 246.97060636
• SMILES: S(=O)(=O)(c1oc(c2onc(c2)C)cc1)Cl
• Canonical SMILES: Cc1noc(c1)c1ccc(o1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO4S/c1-5-4-7(14-10-5)6-2-3-8(13-6)15(9,11)12/h2-4H,1H3
• InChIKey: HAAGKUCFHFJVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonyl chloride
• IUPAC Traditional name: 5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonyl chloride
• Synonyms: 5-(3-methyl-5-isoxazolyl)-2-furansulfonyl chloride

Database IDs

• CAS Number: 1060817-75-5
• MDL Number: MFCD11054021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1322253
• LogD (pH = 7.4): 1.1322285
• Log P: 1.1322285
• Molar Refractivity: 52.9436 cm^3
• Polarizability: 22.0973 Å^3
• Polar Surface Area: 73.31 Å^2