[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate

C11H23F3O4SSi — CID 11667200

IUPAC[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H23F3O4SSi/c1-9(7-17-19(15,16)11(12,13)14)8-18-20(5,6)10(2,3)4/h9H,7-8H2,1-6H3/t9-/m1/s1
InChIKeyKJTFZTJLNHXPHS-SECBINFHSA-N
MW336.45 g/mol
LogP3.51
Rot. Bonds6

About [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate

[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate (PubChem CID 11667200) has the molecular formula C11H23F3O4SSi and a molecular weight of 336.45 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate
PubChem CID11667200
Molecular FormulaC11H23F3O4SSi
Molecular Weight336.45 g/mol
Exact Mass336.10
IUPAC Name[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H23F3O4SSi/c1-9(7-17-19(15,16)11(12,13)14)8-18-20(5,6)10(2,3)4/h9H,7-8H2,1-6H3/t9-/m1/s1
InChIKeyKJTFZTJLNHXPHS-SECBINFHSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.51
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 [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate (CID 11667200) is [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate is C[C@@H](CO[Si](C)(C)C(C)(C)C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate?
The InChIKey is KJTFZTJLNHXPHS-SECBINFHSA-N. The full InChI is InChI=1S/C11H23F3O4SSi/c1-9(7-17-19(15,16)11(12,13)14)8-18-20(5,6)10(2,3)4/h9H,7-8H2,1-6H3/t9-/m1/s1.
What are the key properties of [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate?
[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate has a molecular weight of 336.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] trifluoromethanesulfonate is sourced from PubChem (CID 11667200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).