4-oxo-4-(trichlorothiophen-2-yl)butanoic acid

• ChemBase ID: 311600
• Molecular Formular: C8H5Cl3O3S
• Molecular Mass: 287.5475
• Monoisotopic Mass: 285.90249806
• SMILES: c1(c(c(c(s1)Cl)Cl)Cl)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1sc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H5Cl3O3S/c9-5-6(10)8(11)15-7(5)3(12)1-2-4(13)14/h1-2H2,(H,13,14)
• InChIKey: SBOFTACMDNZBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(trichlorothiophen-2-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(trichlorothiophen-2-yl)butanoic acid
• Synonyms: 4-oxo-4-(3,4,5-trichloro-2-thienyl)butanoic acid

Database IDs

• CAS Number: 97268-15-0
• MDL Number: MFCD01557583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.11276
• LogD (pH = 7.4): -0.1679371
• Log P: 3.2467675
• Molar Refractivity: 57.8183 cm^3
• Polarizability: 23.099571 Å^3
• Polar Surface Area: 54.37 Å^2