methyl 4-bromo-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate

• ChemBase ID: 81680
• Molecular Formular: C9H4BrCl3O4S
• Molecular Mass: 394.45366
• Monoisotopic Mass: 391.80792465
• SMILES: s1c(c(OC(=O)C(=C(Cl)Cl)Cl)c(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1OC(=O)C(=C(Cl)Cl)Cl)Br
• InChI: InChI=1S/C9H4BrCl3O4S/c1-16-9(15)6-5(3(10)2-18-6)17-8(14)4(11)7(12)13/h2H,1H3
• InChIKey: CSDSCFLXULFYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-3-[(trichloroprop-2-enoyl)oxy]thiophene-2-carboxylate
• Synonyms: methyl 4-bromo-3-[(2,3,3-trichloroacryloyl)oxy]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00114520
• PubChem SID: 162068799
• PubChem CID: 2777614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3985248
• LogD (pH = 7.4): 4.3985248
• Log P: 4.3985248
• Molar Refractivity: 83.567 cm^3
• Polarizability: 28.542786 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true