1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate

C9H19F3O4SSi — CID 23086763

IUPAC1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate
SMILESCC(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H19F3O4SSi/c1-7(15-17(13,14)9(10,11)12)16-18(5,6)8(2,3)4/h7H,1-6H3
InChIKeyMXMNFJNLYHBDTM-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.22
Rot. Bonds4

About 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate

1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate (PubChem CID 23086763) has the molecular formula C9H19F3O4SSi and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate
PubChem CID23086763
Molecular FormulaC9H19F3O4SSi
Molecular Weight308.39 g/mol
Exact Mass308.07
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate
SMILESCC(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H19F3O4SSi/c1-7(15-17(13,14)9(10,11)12)16-18(5,6)8(2,3)4/h7H,1-6H3
InChIKeyMXMNFJNLYHBDTM-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.22
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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Related Compounds

2-((tert-Butyldimethylsilyl)oxy)ethyl trifluoromethanesulfonate
CID 15678107
(2S)-3-((Tert-butyldimethylsilyl)oxy)-2-methylpropyl trifluoromethanesulfonate
CID 11667200
[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl] trifluoromethanesulfonate
CID 15316053
Trifluoromethanesulfonic acid (R)-2-methyl-3-(tert-butyldimethylsiloxy)propyl ester
CID 101188452
Trifluoromethanesulfonic acid 3-(tert-butyldimethylsiloxy)propyl ester
CID 10853291
3-{[Tert-butyl(dimethyl)silyl]oxy}-2-fluoropropyl trifluoromethanesulfonate
CID 57927181
[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl] trifluoromethanesulfonate
CID 57927219
3-((Tert-butyldimethylsilyl)oxy)-2,2-difluoropropyl trifluoromethanesulfonate
CID 57927380
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl] trifluoromethanesulfonate
CID 57927458
1-[Tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate
CID 59455915
Tri(propan-2-yl)silyloxymethyl trifluoromethanesulfonate
CID 87986470
1-[Butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate
CID 88402242

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate (CID 23086763) is 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate is CC(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate?
The InChIKey is MXMNFJNLYHBDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3O4SSi/c1-7(15-17(13,14)9(10,11)12)16-18(5,6)8(2,3)4/h7H,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate?
1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate has a molecular weight of 308.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxyethyl trifluoromethanesulfonate is sourced from PubChem (CID 23086763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).