3-(trichloroprop-2-enamido)thiophene-2-carboxylic acid

• ChemBase ID: 81551
• Molecular Formular: C8H4Cl3NO3S
• Molecular Mass: 300.54626
• Monoisotopic Mass: 298.89774703
• SMILES: N(c1c(C(=O)O)scc1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1ccsc1C(=O)O)Cl)Cl
• InChI: InChI=1S/C8H4Cl3NO3S/c9-4(6(10)11)7(13)12-3-1-2-16-5(3)8(14)15/h1-2H,(H,12,13)(H,14,15)
• InChIKey: KGEXDTLUONMGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trichloroprop-2-enamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(trichloroprop-2-enamido)thiophene-2-carboxylic acid
• Synonyms: 3-[(2,3,3-trichloroacryloyl)amino]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00277439
• PubChem SID: 162068670
• PubChem CID: 2777445

CALCULATED PROPERTIES

• Acid pKa: 3.5562863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3934934
• LogD (pH = 7.4): -0.02681644
• Log P: 3.3309941
• Molar Refractivity: 74.9057 cm^3
• Polarizability: 23.797527 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true