3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate

C10H21F3O4SSi — CID 10853291

IUPAC3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H21F3O4SSi/c1-9(2,3)19(4,5)17-8-6-7-16-18(14,15)10(11,12)13/h6-8H2,1-5H3
InChIKeyIRPMEOQWNYJWBA-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.26
Rot. Bonds6

About 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate

3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate (PubChem CID 10853291) has the molecular formula C10H21F3O4SSi and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate
PubChem CID10853291
Molecular FormulaC10H21F3O4SSi
Molecular Weight322.42 g/mol
Exact Mass322.09
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H21F3O4SSi/c1-9(2,3)19(4,5)17-8-6-7-16-18(14,15)10(11,12)13/h6-8H2,1-5H3
InChIKeyIRPMEOQWNYJWBA-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate (CID 10853291) is 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate?
The InChIKey is IRPMEOQWNYJWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3O4SSi/c1-9(2,3)19(4,5)17-8-6-7-16-18(14,15)10(11,12)13/h6-8H2,1-5H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate?
3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate has a molecular weight of 322.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxypropyl trifluoromethanesulfonate is sourced from PubChem (CID 10853291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).