1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate

C10H21F3O4SSi — CID 59455915

IUPAC1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate
SMILESCC(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H21F3O4SSi/c1-8(17-18(14,15)10(11,12)13)7-16-19(5,6)9(2,3)4/h8H,7H2,1-6H3
InChIKeyVLNBWUQXIFYCOK-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.26
Rot. Bonds5

About 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate

1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate (PubChem CID 59455915) has the molecular formula C10H21F3O4SSi and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate
PubChem CID59455915
Molecular FormulaC10H21F3O4SSi
Molecular Weight322.42 g/mol
Exact Mass322.09
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate
SMILESCC(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H21F3O4SSi/c1-8(17-18(14,15)10(11,12)13)7-16-19(5,6)9(2,3)4/h8H,7H2,1-6H3
InChIKeyVLNBWUQXIFYCOK-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': '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 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate (CID 59455915) is 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate is CC(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate?
The InChIKey is VLNBWUQXIFYCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3O4SSi/c1-8(17-18(14,15)10(11,12)13)7-16-19(5,6)9(2,3)4/h8H,7H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate?
1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl trifluoromethanesulfonate has a molecular weight of 322.42 g/mol, XLogP of 3.26, 5 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]oxypropan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 59455915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).