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

C7H11F3O3S — CID 141309403

IUPAC[(E)-hex-1-enyl] trifluoromethanesulfonate
SMILESCCCC/C=C/OS(=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/b6-5+
InChIKeyBDDUAVXYUPZBHM-AATRIKPKSA-N
MW232.22 g/mol
LogP2.56
Rot. Bonds5

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

[(E)-hex-1-enyl] trifluoromethanesulfonate (PubChem CID 141309403) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is [(E)-hex-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-hex-1-enyl] trifluoromethanesulfonate
PubChem CID141309403
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name[(E)-hex-1-enyl] trifluoromethanesulfonate
SMILESCCCC/C=C/OS(=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/b6-5+
InChIKeyBDDUAVXYUPZBHM-AATRIKPKSA-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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Related Compounds

Trifluoro-methanesulfonic acid 2-ethyl-but-1-enyl ester
CID 11085634
(E/Z)-1-Butenyl-trifluormethansulfonat
CID 13697273
Methanesulfonic acid, trifluoro-, 4-pentenyl ester
CID 10889364
Hex-1-enyl trifluoromethanesulfonate
CID 90914171
[(E)-pent-1-enyl] trifluoromethanesulfonate
CID 12572163
Trifluoromethanesulfonic acid 1-heptenyl ester
CID 101452725
[(Z)-dec-1-enyl] trifluoromethanesulfonate
CID 101793985
t-Butylvinyl triflate
CID 129860896
[(Z)-pent-1-enyl] trifluoromethanesulfonate
CID 134897535
[(Z)-non-1-enyl] trifluoromethanesulfonate
CID 154718374
4-Methylpent-1-enyl trifluoromethanesulfonate
CID 155930605
[(E)-3,3-dimethylbut-1-enyl] trifluoromethanesulfonate
CID 176426680

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-hex-1-enyl] trifluoromethanesulfonate (CID 141309403) is [(E)-hex-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-hex-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-hex-1-enyl] trifluoromethanesulfonate is CCCC/C=C/OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-hex-1-enyl] trifluoromethanesulfonate?
The InChIKey is BDDUAVXYUPZBHM-AATRIKPKSA-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/b6-5+.
What are the key properties of [(E)-hex-1-enyl] trifluoromethanesulfonate?
[(E)-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 [(E)-hex-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 141309403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).