5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole

• ChemBase ID: 169031
• Molecular Formular: C7H5ClF3NO2S2
• Molecular Mass: 291.6983096
• Monoisotopic Mass: 290.94023275
• SMILES: c1nc(sc1Cl)S(=O)(=O)CCC(=C(F)F)F
• Canonical SMILES: FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl
• InChI: InChI=1S/C7H5ClF3NO2S2/c8-5-3-12-7(15-5)16(13,14)2-1-4(9)6(10)11/h3H,1-2H2
• InChIKey: XSNMWAPKHUGZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole
• IUPAC Traditional name: 5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole
• Synonyms: 5-Chloro-2-[(3,4,4-trifluoro-3-buten-1-yl)sulfonyl]thiazole; 5-Chloro-2-[(3,4,4-trifluorobut-3-en-1-yl)sulfonyl]-1,3-thiazole; Fluensulfone

Database IDs

• CAS Number: 318290-98-1
• PubChem SID: 162263163
• PubChem CID: 11534927

CALCULATED PROPERTIES

• Acid pKa: 16.973103
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8246068
• LogD (pH = 7.4): 1.8246068
• Log P: 1.8246068
• Molar Refractivity: 63.9105 cm^3
• Polarizability: 21.20689 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F432500

Fluensulfone is used as nematicide.

REFERENCES

• Opperman, C., et al.: J. Nematol., 22, 481 (1990)
• Singh, B., et al.: Appl. Environ. Microbiol., 69, 7035 (1990)
• Pantelelis, I., et al.: J. Agric. Food Chem., 54, 6783 (1990)