(4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate

C9H4F4O3S2 — CID 135380912

IUPAC(4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2sccc2c1F)C(F)(F)F
InChIInChI=1S/C9H4F4O3S2/c10-8-5-3-4-17-7(5)2-1-6(8)16-18(14,15)9(11,12)13/h1-4H
InChIKeyJAOYEGGMTJYNRU-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.27
Rot. Bonds2

About (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate

(4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate (PubChem CID 135380912) has the molecular formula C9H4F4O3S2 and a molecular weight of 300.25 g/mol. Its IUPAC name is (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate
PubChem CID135380912
Molecular FormulaC9H4F4O3S2
Molecular Weight300.25 g/mol
Exact Mass299.95
IUPAC Name(4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2sccc2c1F)C(F)(F)F
InChIInChI=1S/C9H4F4O3S2/c10-8-5-3-4-17-7(5)2-1-6(8)16-18(14,15)9(11,12)13/h1-4H
InChIKeyJAOYEGGMTJYNRU-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.27
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 (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate?
The IUPAC name of (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate (CID 135380912) is (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2sccc2c1F)C(F)(F)F.
What is the InChIKey of (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate?
The InChIKey is JAOYEGGMTJYNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4O3S2/c10-8-5-3-4-17-7(5)2-1-6(8)16-18(14,15)9(11,12)13/h1-4H.
What are the key properties of (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate?
(4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate has a molecular weight of 300.25 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-benzothiophen-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 135380912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).