[5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate

C12H21F3O4SSi — CID 11187078

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCC#CC(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C12H21F3O4SSi/c1-11(2,3)21(5,6)18-9-7-8-10(12(13,14)15)19-20(4,16)17/h10H,9H2,1-6H3
InChIKeyMCWCBCLZZZSJAJ-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.92
Rot. Bonds4

About [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate

[5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate (PubChem CID 11187078) has the molecular formula C12H21F3O4SSi and a molecular weight of 346.44 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate
PubChem CID11187078
Molecular FormulaC12H21F3O4SSi
Molecular Weight346.44 g/mol
Exact Mass346.09
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCC#CC(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C12H21F3O4SSi/c1-11(2,3)21(5,6)18-9-7-8-10(12(13,14)15)19-20(4,16)17/h10H,9H2,1-6H3
InChIKeyMCWCBCLZZZSJAJ-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate (CID 11187078) is [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate is CC(C)(C)[Si](C)(C)OCC#CC(OS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate?
The InChIKey is MCWCBCLZZZSJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O4SSi/c1-11(2,3)21(5,6)18-9-7-8-10(12(13,14)15)19-20(4,16)17/h10H,9H2,1-6H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate?
[5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate has a molecular weight of 346.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate is sourced from PubChem (CID 11187078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).