tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate

C11H23F3O4SSi — CID 87986470

IUPACtri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate
SMILESCC(C)[Si](OCOS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C11H23F3O4SSi/c1-8(2)20(9(3)4,10(5)6)18-7-17-19(15,16)11(12,13)14/h8-10H,7H2,1-6H3
InChIKeyYCUAKNFTNCDTBI-UHFFFAOYSA-N
MW336.45 g/mol
LogP4.00
Rot. Bonds7

About tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate

tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate (PubChem CID 87986470) has the molecular formula C11H23F3O4SSi and a molecular weight of 336.45 g/mol. Its IUPAC name is tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate
PubChem CID87986470
Molecular FormulaC11H23F3O4SSi
Molecular Weight336.45 g/mol
Exact Mass336.10
IUPAC Nametri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate
SMILESCC(C)[Si](OCOS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C11H23F3O4SSi/c1-8(2)20(9(3)4,10(5)6)18-7-17-19(15,16)11(12,13)14/h8-10H,7H2,1-6H3
InChIKeyYCUAKNFTNCDTBI-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate?
The IUPAC name of tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate (CID 87986470) is tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate.
What is the SMILES notation for tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate?
The canonical SMILES for tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate is CC(C)[Si](OCOS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate?
The InChIKey is YCUAKNFTNCDTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3O4SSi/c1-8(2)20(9(3)4,10(5)6)18-7-17-19(15,16)11(12,13)14/h8-10H,7H2,1-6H3.
What are the key properties of tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate?
tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate has a molecular weight of 336.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate is sourced from PubChem (CID 87986470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).