2-[(trichloromethyl)sulfanyl]-2,3-dihydro(2H4)-1H-isoindole-1,3-dione

• ChemBase ID: 169001
• Molecular Formular: C9H4Cl3NO2S
• Molecular Mass: 296.55756
• Monoisotopic Mass: 294.90283241
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)SC(Cl)(Cl)Cl
• Canonical SMILES: ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl
• InChI: InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
• InChIKey: HKIOYBQGHSTUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trichloromethyl)sulfanyl]-2,3-dihydro(^2H₄)-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(trichloromethyl)sulfanyl](^2H₄)isoindole-1,3-dione
• Synonyms: 2-[(Trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione-d4; Acryptane-d4; Cosan T-d4; Dipet-d4; Faltan-d4; Folnit-d4; Folpan-d4; Folpel-d4; Ftalan-d4; Fungitrol 11-d4; Intercide TMP-d4; N-[(Trichloromethyl)thio]phthalimide-d4; Orthofaltan 50-d4; Orthophaltan-d4; Phaltan-d4; Phaltane-d4; Phthaltan-d4; Ryl-d4; Sanfol-d4; Spolacid-d4; Trifol-d4; Vinicoli-d4; Folpet-d4

Database IDs

• PubChem SID: 162263133
• PubChem CID: 71316766

CALCULATED PROPERTIES

• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7834003
• LogD (pH = 7.4): 3.7834003
• Log P: 3.7834003
• Molar Refractivity: 66.5884 cm^3
• Polarizability: 24.866552 Å^3

DETAILS

Toronto Research Chemicals - F402002

Labelled Folpet (F402000). Agricultural fungicide.

REFERENCES

• Cohen, S., et al.: Crit. Rev. Toxicol., 40, 531 (2010)
• Wong, J., et al.: J. Agric. Food Chem., 58, 5884 (2010)