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

C8H13F3O3S — CID 101452725

IUPAC[(E)-hept-1-enyl] trifluoromethanesulfonate
SMILESCCCCC/C=C/OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3/b7-6+
InChIKeyMJLMUDFVSFKDLK-VOTSOKGWSA-N
MW246.25 g/mol
LogP2.95
Rot. Bonds6

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

[(E)-hept-1-enyl] trifluoromethanesulfonate (PubChem CID 101452725) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is [(E)-hept-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-hept-1-enyl] trifluoromethanesulfonate
PubChem CID101452725
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name[(E)-hept-1-enyl] trifluoromethanesulfonate
SMILESCCCCC/C=C/OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3/b7-6+
InChIKeyMJLMUDFVSFKDLK-VOTSOKGWSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-hept-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-hept-1-enyl] trifluoromethanesulfonate (CID 101452725) is [(E)-hept-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-hept-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-hept-1-enyl] trifluoromethanesulfonate is CCCCC/C=C/OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-hept-1-enyl] trifluoromethanesulfonate?
The InChIKey is MJLMUDFVSFKDLK-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3/b7-6+.
What are the key properties of [(E)-hept-1-enyl] trifluoromethanesulfonate?
[(E)-hept-1-enyl] trifluoromethanesulfonate has a molecular weight of 246.25 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 101452725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).