methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C11H7F3O2S — CID 1477956

IUPACmethyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C11H7F3O2S/c1-16-10(15)9-5-6-4-7(11(12,13)14)2-3-8(6)17-9/h2-5H,1H3
InChIKeyJWHOGTDVUZFYNO-UHFFFAOYSA-N
MW260.24 g/mol
LogP3.71
Rot. Bonds1

About methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate

methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 1477956) has the molecular formula C11H7F3O2S and a molecular weight of 260.24 g/mol. Its IUPAC name is methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID1477956
Molecular FormulaC11H7F3O2S
Molecular Weight260.24 g/mol
Exact Mass260.01
IUPAC Namemethyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C11H7F3O2S/c1-16-10(15)9-5-6-4-7(11(12,13)14)2-3-8(6)17-9/h2-5H,1H3
InChIKeyJWHOGTDVUZFYNO-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 1477956) is methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is JWHOGTDVUZFYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O2S/c1-16-10(15)9-5-6-4-7(11(12,13)14)2-3-8(6)17-9/h2-5H,1H3.
What are the key properties of methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 260.24 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 1477956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).