CAS
95833-52-6 Purity
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95833-52-6 Purity
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Specification
The molecular formula is C11H9ClO2S.
The molecular weight is 240.71 g/mol.
The IUPAC name is methyl 2-(5-chloro-1-benzothiophen-3-yl)acetate.
The InChI is 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.
The InChIKey is JWFDIBIIXZVEBI-UHFFFAOYSA-N.
The canonical SMILES is COC(=O)CC1=CSC2=C1C=C(C=C2)Cl.
The CAS number is 95834-67-6.
The XLogP3-AA value is 3.4.
It has 3 hydrogen bond acceptor counts.
Yes, the compound is canonicalized.