methyl 5-chloro-3-fluorothiophene-2-carboxylate

C6H4ClFO2S — CID 71425499

IUPACmethyl 5-chloro-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(Cl)cc1F
InChIInChI=1S/C6H4ClFO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,1H3
InChIKeyITFSQYMWWIUQGL-UHFFFAOYSA-N
MW194.61 g/mol
LogP2.33
Rot. Bonds1

About methyl 5-chloro-3-fluorothiophene-2-carboxylate

methyl 5-chloro-3-fluorothiophene-2-carboxylate (PubChem CID 71425499) has the molecular formula C6H4ClFO2S and a molecular weight of 194.61 g/mol. Its IUPAC name is methyl 5-chloro-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-fluorothiophene-2-carboxylate
PubChem CID71425499
Molecular FormulaC6H4ClFO2S
Molecular Weight194.61 g/mol
Exact Mass193.96
IUPAC Namemethyl 5-chloro-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(Cl)cc1F
InChIInChI=1S/C6H4ClFO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,1H3
InChIKeyITFSQYMWWIUQGL-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-fluorothiophene-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-fluorothiophene-2-carboxylate (CID 71425499) is methyl 5-chloro-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-fluorothiophene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-fluorothiophene-2-carboxylate is COC(=O)c1sc(Cl)cc1F.
What is the InChIKey of methyl 5-chloro-3-fluorothiophene-2-carboxylate?
The InChIKey is ITFSQYMWWIUQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,1H3.
What are the key properties of methyl 5-chloro-3-fluorothiophene-2-carboxylate?
methyl 5-chloro-3-fluorothiophene-2-carboxylate has a molecular weight of 194.61 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 71425499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).