trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane

C16H20F3NO4SSi — CID 134886132

IUPACtrifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane
SMILESC[Si](C)(C)OC(c1ccccc1)[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H20NOSi.CHF3O3S/c1-18(2,3)17-15(14-10-6-4-7-11-14)16-12-8-5-9-13-16;2-1(3,4)8(5,6)7/h4-13,15H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyATJPPYWCKHLFPY-UHFFFAOYSA-M
MW407.49 g/mol
LogP3.42
Rot. Bonds4

About trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane

trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane (PubChem CID 134886132) has the molecular formula C16H20F3NO4SSi and a molecular weight of 407.49 g/mol. Its IUPAC name is trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane
PubChem CID134886132
Molecular FormulaC16H20F3NO4SSi
Molecular Weight407.49 g/mol
Exact Mass407.08
IUPAC Nametrifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane
SMILESC[Si](C)(C)OC(c1ccccc1)[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H20NOSi.CHF3O3S/c1-18(2,3)17-15(14-10-6-4-7-11-14)16-12-8-5-9-13-16;2-1(3,4)8(5,6)7/h4-13,15H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyATJPPYWCKHLFPY-UHFFFAOYSA-M
XLogP3.42
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane?
The IUPAC name of trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane (CID 134886132) is trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane.
What is the SMILES notation for trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane?
The canonical SMILES for trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane is C[Si](C)(C)OC(c1ccccc1)[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane?
The InChIKey is ATJPPYWCKHLFPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NOSi.CHF3O3S/c1-18(2,3)17-15(14-10-6-4-7-11-14)16-12-8-5-9-13-16;2-1(3,4)8(5,6)7/h4-13,15H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane?
trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane has a molecular weight of 407.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trimethyl-[phenyl(pyridin-1-ium-1-yl)methoxy]silane is sourced from PubChem (CID 134886132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).