[3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate

C11H8F3NO3S2 — CID 18182196

IUPAC[3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccc1Cc1cccs1)C(F)(F)F
InChIInChI=1S/C11H8F3NO3S2/c12-11(13,14)20(16,17)18-10-8(3-1-5-15-10)7-9-4-2-6-19-9/h1-6H,7H2
InChIKeyHHBOZXNMNGOPNB-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.96
Rot. Bonds4

About [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate

[3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 18182196) has the molecular formula C11H8F3NO3S2 and a molecular weight of 323.32 g/mol. Its IUPAC name is [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID18182196
Molecular FormulaC11H8F3NO3S2
Molecular Weight323.32 g/mol
Exact Mass322.99
IUPAC Name[3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccc1Cc1cccs1)C(F)(F)F
InChIInChI=1S/C11H8F3NO3S2/c12-11(13,14)20(16,17)18-10-8(3-1-5-15-10)7-9-4-2-6-19-9/h1-6H,7H2
InChIKeyHHBOZXNMNGOPNB-UHFFFAOYSA-N
XLogP2.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
thieno[3,2-c]pyridin-4-yl trifluoromethanesulfonate
CID 169135002
[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
CID 154017837
thiophen-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271846
sodium 2-(thiophen-2-ylmethyl)phenolate
CID 101328659
furo[3,2-b]pyridin-3-yl trifluoromethanesulfonate
CID 87678432
2-thiophen-2-yl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 51090526
2-phenoxy-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 35138227
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972564
2-hydroxyacetic acid;2-(thiophen-2-ylmethyl)thiophene
CID 22416732
[3-(thiophen-2-ylmethoxymethyl)-2-pyridinyl]hydrazine
CID 62464119
(5-ethyl-2-pyridin-2-yl-1,3-thiazol-4-yl) trifluoromethanesulfonate
CID 86680765

Frequently Asked Questions

What is the IUPAC name of [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate (CID 18182196) is [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ncccc1Cc1cccs1)C(F)(F)F.
What is the InChIKey of [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is HHBOZXNMNGOPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S2/c12-11(13,14)20(16,17)18-10-8(3-1-5-15-10)7-9-4-2-6-19-9/h1-6H,7H2.
What are the key properties of [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate?
[3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 323.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 18182196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).