[2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate

C10H7BrF3NO3S — CID 164567361

IUPAC[2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate
SMILESC=Cc1c(OS(=O)(=O)C(F)(F)F)ccnc1C(=C)Br
InChIInChI=1S/C10H7BrF3NO3S/c1-3-7-8(4-5-15-9(7)6(2)11)18-19(16,17)10(12,13)14/h3-5H,1-2H2
InChIKeyPLSNJAWVCLILRN-UHFFFAOYSA-N
MW358.14 g/mol
LogP3.32
Rot. Bonds4

About [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate

[2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 164567361) has the molecular formula C10H7BrF3NO3S and a molecular weight of 358.14 g/mol. Its IUPAC name is [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate
PubChem CID164567361
Molecular FormulaC10H7BrF3NO3S
Molecular Weight358.14 g/mol
Exact Mass356.93
IUPAC Name[2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate
SMILESC=Cc1c(OS(=O)(=O)C(F)(F)F)ccnc1C(=C)Br
InChIInChI=1S/C10H7BrF3NO3S/c1-3-7-8(4-5-15-9(7)6(2)11)18-19(16,17)10(12,13)14/h3-5H,1-2H2
InChIKeyPLSNJAWVCLILRN-UHFFFAOYSA-N
XLogP3.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 53.32
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 [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate (CID 164567361) is [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate is C=Cc1c(OS(=O)(=O)C(F)(F)F)ccnc1C(=C)Br.
What is the InChIKey of [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is PLSNJAWVCLILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO3S/c1-3-7-8(4-5-15-9(7)6(2)11)18-19(16,17)10(12,13)14/h3-5H,1-2H2.
What are the key properties of [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate?
[2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 358.14 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-bromoethenyl)-3-ethenyl-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 164567361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).