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

• ChemBase ID: 309635
• Molecular Formular: C9H5ClF3NO4S
• Molecular Mass: 315.6535096
• Monoisotopic Mass: 314.95799099
• SMILES: c1(S(=O)(=O)Cl)cc(c2cc(C(F)(F)F)on2)oc1C
• Canonical SMILES: Cc1oc(cc1S(=O)(=O)Cl)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3NO4S/c1-4-7(19(10,15)16)3-6(17-4)5-2-8(18-14-5)9(11,12)13/h2-3H,1H3
• InChIKey: SEKVRWJYBWRBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3748274
• LogD (pH = 7.4): 2.3748274
• Log P: 2.3748274
• Molar Refractivity: 59.8502 cm^3
• Polarizability: 23.557804 Å^3
• Polar Surface Area: 73.31 Å^2