2,2,2-trifluoroethyl hex-1-ene-1-sulfonate

C8H13F3O3S — CID 123592645

IUPAC2,2,2-trifluoroethyl hex-1-ene-1-sulfonate
SMILESCCCCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-2-3-4-5-6-15(12,13)14-7-8(9,10)11/h5-6H,2-4,7H2,1H3
InChIKeyPHWQVFDRZJMTJQ-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.60
Rot. Bonds6

About 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate

2,2,2-trifluoroethyl hex-1-ene-1-sulfonate (PubChem CID 123592645) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl hex-1-ene-1-sulfonate
PubChem CID123592645
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name2,2,2-trifluoroethyl hex-1-ene-1-sulfonate
SMILESCCCCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-2-3-4-5-6-15(12,13)14-7-8(9,10)11/h5-6H,2-4,7H2,1H3
InChIKeyPHWQVFDRZJMTJQ-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Hex-1-enyl trifluoromethanesulfonate
CID 90914171
[(E)-pent-1-enyl] trifluoromethanesulfonate
CID 12572163
Trifluoromethanesulfonic acid 1-heptenyl ester
CID 101452725
[(Z)-pent-1-enyl] trifluoromethanesulfonate
CID 134897535
Pent-1-enyl trifluoromethanesulfonate
CID 85992837
2,2,2-trifluoroethyl (E)-hept-1-ene-1-sulfonate
CID 88547768
2,2,2-trifluoroethyl (E)-oct-1-ene-1-sulfonate
CID 88547772
2,2,2-trifluoroethyl (E)-hex-1-ene-1-sulfonate
CID 88547778
2,2,2-trifluoroethyl (E)-pent-1-ene-1-sulfonate
CID 88547783
2,2,2-trifluoroethyl (E)-but-1-ene-1-sulfonate
CID 88547787
2,2,2-Trifluoroethyl pent-1-ene-1-sulfonate
CID 123470836
2,2,2-Trifluoroethyl oct-1-ene-1-sulfonate
CID 123616601

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate (CID 123592645) is 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate is CCCCC=CS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate?
The InChIKey is PHWQVFDRZJMTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-2-3-4-5-6-15(12,13)14-7-8(9,10)11/h5-6H,2-4,7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate?
2,2,2-trifluoroethyl hex-1-ene-1-sulfonate has a molecular weight of 246.25 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl hex-1-ene-1-sulfonate is sourced from PubChem (CID 123592645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).