hex-1-enyl trifluoromethanesulfonate

C7H11F3O3S — CID 90914171

IUPAChex-1-enyl trifluoromethanesulfonate
SMILESCCCCC=COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-2-3-4-5-6-13-14(11,12)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyBDDUAVXYUPZBHM-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.56
Rot. Bonds5

About hex-1-enyl trifluoromethanesulfonate

hex-1-enyl trifluoromethanesulfonate (PubChem CID 90914171) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is hex-1-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Namehex-1-enyl trifluoromethanesulfonate
PubChem CID90914171
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Namehex-1-enyl trifluoromethanesulfonate
SMILESCCCCC=COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-2-3-4-5-6-13-14(11,12)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyBDDUAVXYUPZBHM-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.56
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 hex-1-enyl trifluoromethanesulfonate?
The IUPAC name of hex-1-enyl trifluoromethanesulfonate (CID 90914171) is hex-1-enyl trifluoromethanesulfonate.
What is the SMILES notation for hex-1-enyl trifluoromethanesulfonate?
The canonical SMILES for hex-1-enyl trifluoromethanesulfonate is CCCCC=COS(=O)(=O)C(F)(F)F.
What is the InChIKey of hex-1-enyl trifluoromethanesulfonate?
The InChIKey is BDDUAVXYUPZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-2-3-4-5-6-13-14(11,12)7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of hex-1-enyl trifluoromethanesulfonate?
hex-1-enyl trifluoromethanesulfonate has a molecular weight of 232.22 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl trifluoromethanesulfonate is sourced from PubChem (CID 90914171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).