2,2,2-trifluoroethyl oct-1-ene-1-sulfonate

C10H17F3O3S — CID 123616601

IUPAC2,2,2-trifluoroethyl oct-1-ene-1-sulfonate
SMILESCCCCCCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C10H17F3O3S/c1-2-3-4-5-6-7-8-17(14,15)16-9-10(11,12)13/h7-8H,2-6,9H2,1H3
InChIKeyHWILIIAYWBJXIL-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.38
Rot. Bonds8

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

2,2,2-trifluoroethyl oct-1-ene-1-sulfonate (PubChem CID 123616601) has the molecular formula C10H17F3O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl oct-1-ene-1-sulfonate
PubChem CID123616601
Molecular FormulaC10H17F3O3S
Molecular Weight274.30 g/mol
Exact Mass274.09
IUPAC Name2,2,2-trifluoroethyl oct-1-ene-1-sulfonate
SMILESCCCCCCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C10H17F3O3S/c1-2-3-4-5-6-7-8-17(14,15)16-9-10(11,12)13/h7-8H,2-6,9H2,1H3
InChIKeyHWILIIAYWBJXIL-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.38
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

Trifluoromethanesulfonic acid 1-heptenyl ester
CID 101452725
[(Z)-dec-1-enyl] trifluoromethanesulfonate
CID 101793985
[(Z)-non-1-enyl] trifluoromethanesulfonate
CID 154718374
[(Z)-oct-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11732336
[(E)-non-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11761663
12,12-Difluorododec-1-enyl methanesulfonate
CID 88000504
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate (CID 123616601) is 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate is CCCCCCC=CS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate?
The InChIKey is HWILIIAYWBJXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3S/c1-2-3-4-5-6-7-8-17(14,15)16-9-10(11,12)13/h7-8H,2-6,9H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate?
2,2,2-trifluoroethyl oct-1-ene-1-sulfonate has a molecular weight of 274.30 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl oct-1-ene-1-sulfonate is sourced from PubChem (CID 123616601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).