[(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate

C12H21F3O4SSi — CID 165403707

IUPAC[(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate
SMILESC[Si](C)(C)OC1CCCCC/C=C\1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O4SSi/c1-21(2,3)19-11-9-7-5-4-6-8-10(11)18-20(16,17)12(13,14)15/h8,11H,4-7,9H2,1-3H3/b10-8+
InChIKeyGQJRCUFGMJSVHY-CSKARUKUSA-N
MW346.44 g/mol
LogP3.92
Rot. Bonds4

About [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate

[(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate (PubChem CID 165403707) has the molecular formula C12H21F3O4SSi and a molecular weight of 346.44 g/mol. Its IUPAC name is [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate
PubChem CID165403707
Molecular FormulaC12H21F3O4SSi
Molecular Weight346.44 g/mol
Exact Mass346.09
IUPAC Name[(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate
SMILESC[Si](C)(C)OC1CCCCC/C=C\1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O4SSi/c1-21(2,3)19-11-9-7-5-4-6-8-10(11)18-20(16,17)12(13,14)15/h8,11H,4-7,9H2,1-3H3/b10-8+
InChIKeyGQJRCUFGMJSVHY-CSKARUKUSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate (CID 165403707) is [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate is C[Si](C)(C)OC1CCCCC/C=C\1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate?
The InChIKey is GQJRCUFGMJSVHY-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21F3O4SSi/c1-21(2,3)19-11-9-7-5-4-6-8-10(11)18-20(16,17)12(13,14)15/h8,11H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate?
[(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate has a molecular weight of 346.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-8-trimethylsilyloxycycloocten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 165403707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).