thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate

C8H6F3NO3S2 — CID 157126773

IUPACthieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1c[nH+]c2sccc2c1
InChIInChI=1S/C7H5NS.CHF3O3S/c1-2-6-3-5-9-7(6)8-4-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
InChIKeyAIPCQVQSSKQODV-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.77
Rot. Bonds

About thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate

thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate (PubChem CID 157126773) has the molecular formula C8H6F3NO3S2 and a molecular weight of 285.27 g/mol. Its IUPAC name is thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Namethieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
PubChem CID157126773
Molecular FormulaC8H6F3NO3S2
Molecular Weight285.27 g/mol
Exact Mass284.97
IUPAC Namethieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1c[nH+]c2sccc2c1
InChIInChI=1S/C7H5NS.CHF3O3S/c1-2-6-3-5-9-7(6)8-4-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
InChIKeyAIPCQVQSSKQODV-UHFFFAOYSA-N
XLogP1.77
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-ethylpyridin-1-ium;trifluoromethanesulfonate
CID 19757466
quinolin-1-ium sulfamate
CID 11680206
methanesulfonate;quinolin-1-ium
CID 11521445
bis(quinolin-1-ium-8-ol);sulfate
CID 8639
pyrazine-1,4-diium;bis(trifluoromethanesulfonate)
CID 139235356
8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinoline;trifluoromethanesulfonate
CID 139137626
iodobenzene;trifluoromethanesulfonate
CID 18458510
benzenethiol;trifluoromethanesulfonate
CID 23284292
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
CID 170997250
CID 170997250

Frequently Asked Questions

What is the IUPAC name of thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate?
The IUPAC name of thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate (CID 157126773) is thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate.
What is the SMILES notation for thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate?
The canonical SMILES for thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1c[nH+]c2sccc2c1.
What is the InChIKey of thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate?
The InChIKey is AIPCQVQSSKQODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.CHF3O3S/c1-2-6-3-5-9-7(6)8-4-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7).
What are the key properties of thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate?
thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate has a molecular weight of 285.27 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thieno[2,3-b]pyridin-7-ium;trifluoromethanesulfonate is sourced from PubChem (CID 157126773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).