(2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate

C10H12F3O3SSi+ — CID 134850248

IUPAC(2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)C=C[C+]=C1
InChIInChI=1S/C10H12F3O3SSi/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h4,6-7H,1-3H3/q+1
InChIKeyGJCLNHKCPNGYQN-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.91
Rot. Bonds3

About (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate

(2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate (PubChem CID 134850248) has the molecular formula C10H12F3O3SSi+ and a molecular weight of 297.35 g/mol. Its IUPAC name is (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate
PubChem CID134850248
Molecular FormulaC10H12F3O3SSi+
Molecular Weight297.35 g/mol
Exact Mass297.02
IUPAC Name(2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)C=C[C+]=C1
InChIInChI=1S/C10H12F3O3SSi/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h4,6-7H,1-3H3/q+1
InChIKeyGJCLNHKCPNGYQN-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Related Compounds

Phenyl Methanesulfonate
CID 316170
Phenyl nonafluorobutane-1-sulfonate
CID 429733
Phenyl Trifluoromethanesulfonate
CID 548641
2-Iodophenyl Trifluoromethanesulfonate
CID 10784152
2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
4-Methyl-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11449792
4-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 12182644
2-Methyl-6-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 12182646
2,4-Difluorophenyl trifluoromethanesulphonate
CID 15440799
(4-Fluoro-phenoxy)-trimethyl-silane
CID 19261578
m-Fluorophenyl trifluoromethanesulfonate
CID 550560
4-Fluorophenyl methanesulfonate
CID 10012729

Frequently Asked Questions

What is the IUPAC name of (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate (CID 134850248) is (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate is C[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)C=C[C+]=C1.
What is the InChIKey of (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate?
The InChIKey is GJCLNHKCPNGYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3O3SSi/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h4,6-7H,1-3H3/q+1.
What are the key properties of (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate?
(2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate has a molecular weight of 297.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134850248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).