methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate

• ChemBase ID: 249857
• Molecular Formular: C9H7ClO4S
• Molecular Mass: 246.66748
• Monoisotopic Mass: 245.97535738
• SMILES: c1(sc(cc1)Cl)C(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C9H7ClO4S/c1-14-9(13)6(12)4-5(11)7-2-3-8(10)15-7/h2-3H,4H2,1H3
• InChIKey: PRBFOJLTYZLZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(5-chlorothien-2-yl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD07324846
• PubChem SID: 164305767
• PubChem CID: 4962746

CALCULATED PROPERTIES

• Acid pKa: 7.9936314
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7731004
• LogD (pH = 7.4): 2.6759543
• Log P: 2.7744908
• Molar Refractivity: 53.7746 cm^3
• Polarizability: 21.256454 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.833

Product Information

• Purity: 95%