pent-4-enyl trifluoromethanesulfonate

C6H9F3O3S — CID 10889364

IUPACpent-4-enyl trifluoromethanesulfonate
SMILESC=CCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2H,1,3-5H2
InChIKeyGWJMWRQAYBNUEU-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.82
Rot. Bonds5

About pent-4-enyl trifluoromethanesulfonate

pent-4-enyl trifluoromethanesulfonate (PubChem CID 10889364) has the molecular formula C6H9F3O3S and a molecular weight of 218.20 g/mol. Its IUPAC name is pent-4-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Namepent-4-enyl trifluoromethanesulfonate
PubChem CID10889364
Molecular FormulaC6H9F3O3S
Molecular Weight218.20 g/mol
Exact Mass218.02
IUPAC Namepent-4-enyl trifluoromethanesulfonate
SMILESC=CCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2H,1,3-5H2
InChIKeyGWJMWRQAYBNUEU-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 13697273
CID 13697273
CID 10856588
CID 10856588
CID 90914171
CID 90914171
CID 12572163
CID 12572163
CID 134897535
CID 134897535
CID 162401707
CID 162401707
CID 11446970
CID 11446970
CID 14049933
CID 14049933
CID 85742313
CID 85742313
CID 85787798
CID 85787798
CID 85992837
CID 85992837
CID 86153291
CID 86153291

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl trifluoromethanesulfonate?
The IUPAC name of pent-4-enyl trifluoromethanesulfonate (CID 10889364) is pent-4-enyl trifluoromethanesulfonate.
What is the SMILES notation for pent-4-enyl trifluoromethanesulfonate?
The canonical SMILES for pent-4-enyl trifluoromethanesulfonate is C=CCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of pent-4-enyl trifluoromethanesulfonate?
The InChIKey is GWJMWRQAYBNUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2H,1,3-5H2.
What are the key properties of pent-4-enyl trifluoromethanesulfonate?
pent-4-enyl trifluoromethanesulfonate has a molecular weight of 218.20 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl trifluoromethanesulfonate is sourced from PubChem (CID 10889364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).