[3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate

C12H12F3NO3S — CID 59837858

IUPAC[3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccc1CC1CC=CC1)C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)20(17,18)19-11-10(6-3-7-16-11)8-9-4-1-2-5-9/h1-3,6-7,9H,4-5,8H2
InChIKeySUOQGHMEOODXPJ-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.82
Rot. Bonds4

About [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate

[3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 59837858) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID59837858
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name[3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncccc1CC1CC=CC1)C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)20(17,18)19-11-10(6-3-7-16-11)8-9-4-1-2-5-9/h1-3,6-7,9H,4-5,8H2
InChIKeySUOQGHMEOODXPJ-UHFFFAOYSA-N
XLogP2.82
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 3947626
CID 3947626
CID 162032669
CID 162032669
CID 162650591
CID 162650591
CID 162671950
CID 162671950
CID 10857619
CID 10857619
CID 15062470
CID 15062470
CID 14360974
CID 14360974
CID 2747415
CID 2747415
CID 134968761
CID 134968761
CID 11231236
CID 11231236
CID 57340442
CID 57340442
CID 11858611
CID 11858611

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate (CID 59837858) is [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ncccc1CC1CC=CC1)C(F)(F)F.
What is the InChIKey of [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is SUOQGHMEOODXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)20(17,18)19-11-10(6-3-7-16-11)8-9-4-1-2-5-9/h1-3,6-7,9H,4-5,8H2.
What are the key properties of [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate?
[3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 307.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopent-3-en-1-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 59837858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).