methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate

C11H6ClF3O5S2 — CID 87491517

IUPACmethyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)sc2cc(Cl)ccc12
InChIInChI=1S/C11H6ClF3O5S2/c1-19-9(16)8-6-3-2-5(12)4-7(6)21-10(8)20-22(17,18)11(13,14)15/h2-4H,1H3
InChIKeyDUYRIPPWGKCGFL-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.57
Rot. Bonds3

About methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate

methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate (PubChem CID 87491517) has the molecular formula C11H6ClF3O5S2 and a molecular weight of 374.75 g/mol. Its IUPAC name is methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate
PubChem CID87491517
Molecular FormulaC11H6ClF3O5S2
Molecular Weight374.75 g/mol
Exact Mass373.93
IUPAC Namemethyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)sc2cc(Cl)ccc12
InChIInChI=1S/C11H6ClF3O5S2/c1-19-9(16)8-6-3-2-5(12)4-7(6)21-10(8)20-22(17,18)11(13,14)15/h2-4H,1H3
InChIKeyDUYRIPPWGKCGFL-UHFFFAOYSA-N
XLogP3.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate (CID 87491517) is methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)sc2cc(Cl)ccc12.
What is the InChIKey of methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate?
The InChIKey is DUYRIPPWGKCGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3O5S2/c1-19-9(16)8-6-3-2-5(12)4-7(6)21-10(8)20-22(17,18)11(13,14)15/h2-4H,1H3.
What are the key properties of methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate?
methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate has a molecular weight of 374.75 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 87491517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).