[(E)-pent-1-enyl] trifluoromethanesulfonate

C6H9F3O3S — CID 12572163

IUPAC[(E)-pent-1-enyl] trifluoromethanesulfonate
SMILESCCC/C=C/OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h4-5H,2-3H2,1H3/b5-4+
InChIKeyKPLPIXHNCINTBV-SNAWJCMRSA-N
MW218.20 g/mol
LogP2.17
Rot. Bonds4

About [(E)-pent-1-enyl] trifluoromethanesulfonate

[(E)-pent-1-enyl] trifluoromethanesulfonate (PubChem CID 12572163) has the molecular formula C6H9F3O3S and a molecular weight of 218.20 g/mol. Its IUPAC name is [(E)-pent-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-pent-1-enyl] trifluoromethanesulfonate
PubChem CID12572163
Molecular FormulaC6H9F3O3S
Molecular Weight218.20 g/mol
Exact Mass218.02
IUPAC Name[(E)-pent-1-enyl] trifluoromethanesulfonate
SMILESCCC/C=C/OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h4-5H,2-3H2,1H3/b5-4+
InChIKeyKPLPIXHNCINTBV-SNAWJCMRSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(E)-pent-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-pent-1-enyl] trifluoromethanesulfonate (CID 12572163) is [(E)-pent-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-pent-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-pent-1-enyl] trifluoromethanesulfonate is CCC/C=C/OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-pent-1-enyl] trifluoromethanesulfonate?
The InChIKey is KPLPIXHNCINTBV-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h4-5H,2-3H2,1H3/b5-4+.
What are the key properties of [(E)-pent-1-enyl] trifluoromethanesulfonate?
[(E)-pent-1-enyl] trifluoromethanesulfonate has a molecular weight of 218.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 12572163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).