4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonyl chloride

• ChemBase ID: 309612
• Molecular Formular: C8H3ClF3NO3S2
• Molecular Mass: 317.6925296
• Monoisotopic Mass: 316.9194973
• SMILES: S(=O)(=O)(c1cc(c2cc(C(F)(F)F)on2)cs1)Cl
• Canonical SMILES: FC(c1onc(c1)c1csc(c1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H3ClF3NO3S2/c9-18(14,15)7-1-4(3-17-7)5-2-6(16-13-5)8(10,11)12/h1-3H
• InChIKey: KMHGDBUEVDUQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonyl chloride
• Synonyms: 4-[5-(trifluoromethyl)-3-isoxazolyl]-2-thiophenesulfonyl chloride

Database IDs

• MDL Number: MFCD15729945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0614574
• LogD (pH = 7.4): 3.0614574
• Log P: 3.0614574
• Molar Refractivity: 58.5753 cm^3
• Polarizability: 23.595692 Å^3
• Polar Surface Area: 60.17 Å^2