1-benzothiophen-5-yl trifluoromethanesulfonate

C9H5F3O3S2 — CID 142646323

IUPAC1-benzothiophen-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2sccc2c1)C(F)(F)F
InChIInChI=1S/C9H5F3O3S2/c10-9(11,12)17(13,14)15-7-1-2-8-6(5-7)3-4-16-8/h1-5H
InChIKeyMMZDZJYSVXXYKJ-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.13
Rot. Bonds2

About 1-benzothiophen-5-yl trifluoromethanesulfonate

1-benzothiophen-5-yl trifluoromethanesulfonate (PubChem CID 142646323) has the molecular formula C9H5F3O3S2 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-benzothiophen-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-benzothiophen-5-yl trifluoromethanesulfonate
PubChem CID142646323
Molecular FormulaC9H5F3O3S2
Molecular Weight282.26 g/mol
Exact Mass281.96
IUPAC Name1-benzothiophen-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2sccc2c1)C(F)(F)F
InChIInChI=1S/C9H5F3O3S2/c10-9(11,12)17(13,14)15-7-1-2-8-6(5-7)3-4-16-8/h1-5H
InChIKeyMMZDZJYSVXXYKJ-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-benzothiophen-5-yl trifluoromethanesulfonate?
The IUPAC name of 1-benzothiophen-5-yl trifluoromethanesulfonate (CID 142646323) is 1-benzothiophen-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 1-benzothiophen-5-yl trifluoromethanesulfonate?
The canonical SMILES for 1-benzothiophen-5-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2sccc2c1)C(F)(F)F.
What is the InChIKey of 1-benzothiophen-5-yl trifluoromethanesulfonate?
The InChIKey is MMZDZJYSVXXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O3S2/c10-9(11,12)17(13,14)15-7-1-2-8-6(5-7)3-4-16-8/h1-5H.
What are the key properties of 1-benzothiophen-5-yl trifluoromethanesulfonate?
1-benzothiophen-5-yl trifluoromethanesulfonate has a molecular weight of 282.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 142646323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).