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

• ChemBase ID: 81678
• Molecular Formular: C9H5Cl3O4S
• Molecular Mass: 315.5576
• Monoisotopic Mass: 313.89741268
• SMILES: O(c1c(C(=O)OC)scc1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: COC(=O)c1sccc1OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H5Cl3O4S/c1-15-9(14)6-4(2-3-17-6)16-8(13)5(10)7(11)12/h2-3H,1H3
• InChIKey: OKNRHSBFBIMBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178123
• PubChem SID: 162068797
• PubChem CID: 2777612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6297722
• LogD (pH = 7.4): 3.6297722
• Log P: 3.6297722
• Molar Refractivity: 75.9442 cm^3
• Polarizability: 25.420918 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true