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

• ChemBase ID: 10369
• Molecular Formular: C8H3ClF3NO3S2
• Molecular Mass: 317.6925296
• Monoisotopic Mass: 316.9194973
• SMILES: o1nc(cc1C(F)(F)F)c1sc(cc1)S(=O)(=O)Cl
• Canonical SMILES: FC(c1onc(c1)c1ccc(s1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H3ClF3NO3S2/c9-18(14,15)7-2-1-5(17-7)4-3-6(16-13-4)8(10,11)12/h1-3H
• InChIKey: TWGONVLMWWEOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonyl chloride
• Synonyms: 5-[5-(Trifluoromethyl)isoxazol-3-yl]thiophene-2-sulphonyl chloride 97%; 5-[5-(Trifluoromethyl)isoxazol-3-yl]thiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 229956-98-3
• MDL Number: MFCD00831001
• PubChem SID: 160973676
• PubChem CID: 2777526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0581636
• LogD (pH = 7.4): 3.0581636
• Log P: 3.0581636
• Molar Refractivity: 58.3594 cm^3
• Polarizability: 23.603779 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111°C

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%