methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate

C10H6F2O2S2 — CID 177150642

IUPACmethyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(SF)c(F)ccc2s1
InChIInChI=1S/C10H6F2O2S2/c1-14-10(13)8-4-5-7(15-8)3-2-6(11)9(5)16-12/h2-4H,1H3
InChIKeyKLENGGFSICKTID-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.80
Rot. Bonds2

About methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate

methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate (PubChem CID 177150642) has the molecular formula C10H6F2O2S2 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate
PubChem CID177150642
Molecular FormulaC10H6F2O2S2
Molecular Weight260.29 g/mol
Exact Mass259.98
IUPAC Namemethyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(SF)c(F)ccc2s1
InChIInChI=1S/C10H6F2O2S2/c1-14-10(13)8-4-5-7(15-8)3-2-6(11)9(5)16-12/h2-4H,1H3
InChIKeyKLENGGFSICKTID-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate (CID 177150642) is methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(SF)c(F)ccc2s1.
What is the InChIKey of methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate?
The InChIKey is KLENGGFSICKTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2O2S2/c1-14-10(13)8-4-5-7(15-8)3-2-6(11)9(5)16-12/h2-4H,1H3.
What are the key properties of methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate?
methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-fluorosulfanyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 177150642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).