methyl 5-chloro-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate

• ChemBase ID: 81687
• Molecular Formular: C9H4Cl4O4S
• Molecular Mass: 350.00266
• Monoisotopic Mass: 347.85844033
• SMILES: s1c(c(cc1Cl)OC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1OC(=O)C(=C(Cl)Cl)Cl)Cl
• InChI: InChI=1S/C9H4Cl4O4S/c1-16-9(15)6-3(2-4(10)18-6)17-8(14)5(11)7(12)13/h2H,1H3
• InChIKey: SZYHFILUVTWUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• Synonyms: methyl 5-chloro-3-[(2,3,3-trichloroacryloyl)oxy]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00114526
• PubChem SID: 162068806
• PubChem CID: 2777621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3998127
• LogD (pH = 7.4): 4.3998127
• Log P: 4.3998127
• Molar Refractivity: 79.9089 cm^3
• Polarizability: 27.470448 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true