[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate

C12H22F3IO4SSi — CID 11059811

IUPAC[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H](C/C=C/I)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H22F3IO4SSi/c1-11(2,3)22(4,5)20-10(7-6-8-16)9-19-21(17,18)12(13,14)15/h6,8,10H,7,9H2,1-5H3/b8-6+/t10-/m1/s1
InChIKeyZZGRPXUPXYIZRU-QEHWCHDUSA-N
MW474.36 g/mol
LogP4.58
Rot. Bonds7

About [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate

[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate (PubChem CID 11059811) has the molecular formula C12H22F3IO4SSi and a molecular weight of 474.36 g/mol. Its IUPAC name is [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate
PubChem CID11059811
Molecular FormulaC12H22F3IO4SSi
Molecular Weight474.36 g/mol
Exact Mass474.00
IUPAC Name[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H](C/C=C/I)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H22F3IO4SSi/c1-11(2,3)22(4,5)20-10(7-6-8-16)9-19-21(17,18)12(13,14)15/h6,8,10H,7,9H2,1-5H3/b8-6+/t10-/m1/s1
InChIKeyZZGRPXUPXYIZRU-QEHWCHDUSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate (CID 11059811) is [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@H](C/C=C/I)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate?
The InChIKey is ZZGRPXUPXYIZRU-QEHWCHDUSA-N. The full InChI is InChI=1S/C12H22F3IO4SSi/c1-11(2,3)22(4,5)20-10(7-6-8-16)9-19-21(17,18)12(13,14)15/h6,8,10H,7,9H2,1-5H3/b8-6+/t10-/m1/s1.
What are the key properties of [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate?
[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate has a molecular weight of 474.36 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 11059811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).