(4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate

C13H23F3O4SSi — CID 173163638

IUPAC(4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate
SMILESC[SiH](C)OC1=C(OS(=O)(=O)C(F)(F)F)CCC(C(C)(C)C)C1
InChIInChI=1S/C13H23F3O4SSi/c1-12(2,3)9-6-7-10(11(8-9)20-22(4)5)19-21(17,18)13(14,15)16/h9,22H,6-8H2,1-5H3
InChIKeyPFDLAZICFGNBTG-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.91
Rot. Bonds4

About (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate

(4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 173163638) has the molecular formula C13H23F3O4SSi and a molecular weight of 360.47 g/mol. Its IUPAC name is (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID173163638
Molecular FormulaC13H23F3O4SSi
Molecular Weight360.47 g/mol
Exact Mass360.10
IUPAC Name(4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate
SMILESC[SiH](C)OC1=C(OS(=O)(=O)C(F)(F)F)CCC(C(C)(C)C)C1
InChIInChI=1S/C13H23F3O4SSi/c1-12(2,3)9-6-7-10(11(8-9)20-22(4)5)19-21(17,18)13(14,15)16/h9,22H,6-8H2,1-5H3
InChIKeyPFDLAZICFGNBTG-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.91
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'}

Analyze (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate (CID 173163638) is (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate is C[SiH](C)OC1=C(OS(=O)(=O)C(F)(F)F)CCC(C(C)(C)C)C1.
What is the InChIKey of (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is PFDLAZICFGNBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O4SSi/c1-12(2,3)9-6-7-10(11(8-9)20-22(4)5)19-21(17,18)13(14,15)16/h9,22H,6-8H2,1-5H3.
What are the key properties of (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate?
(4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 360.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-dimethylsilyloxycyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 173163638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).