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

• ChemBase ID: 309607
• Molecular Formular: C9H5ClF3NO3S2
• Molecular Mass: 331.7191096
• Monoisotopic Mass: 330.93514737
• SMILES: c1(S(=O)(=O)Cl)cc(c2cc(C(F)(F)F)on2)sc1C
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)Cl)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3NO3S2/c1-4-7(19(10,15)16)3-6(18-4)5-2-8(17-14-5)9(11,12)13/h2-3H,1H3
• InChIKey: DRYHDNTYQPJDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15729946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5380285
• LogD (pH = 7.4): 3.5380285
• Log P: 3.5380285
• Molar Refractivity: 64.2558 cm^3
• Polarizability: 25.303968 Å^3
• Polar Surface Area: 60.17 Å^2