methyl 2-(5-chloro-1-benzothiophen-3-yl)acetate

• ChemBase ID: 83204
• Molecular Formular: C11H9ClO2S
• Molecular Mass: 240.70596
• Monoisotopic Mass: 240.00117821
• SMILES: s1cc(c2c1ccc(c2)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C11H9ClO2S/c1-14-11(13)4-7-6-15-10-3-2-8(12)5-9(7)10/h2-3,5-6H,4H2,1H3
• InChIKey: JWFDIBIIXZVEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-chloro-1-benzothiophen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(5-chloro-1-benzothiophen-3-yl)acetate
• Synonyms: methyl 2-(5-chlorobenzo[b]thiophen-3-yl)acetate

Database IDs

• CAS Number: 95834-67-6
• MDL Number: MFCD00173794
• PubChem SID: 162070323
• PubChem CID: 2779863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2369576
• LogD (pH = 7.4): 3.2369576
• Log P: 3.2369576
• Molar Refractivity: 60.2796 cm^3
• Polarizability: 24.647402 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true