[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate

C18H21F4NO4SSi — CID 158606709

IUPAC[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)c2c(C#N)cc(F)cc21
InChIInChI=1S/C18H21F4NO4SSi/c1-17(2,3)29(4,5)27-14-6-7-15(26-28(24,25)18(20,21)22)16-11(10-23)8-12(19)9-13(14)16/h7-9,14H,6H2,1-5H3/t14-/m1/s1
InChIKeyWLCYHSOHERNJSY-CQSZACIVSA-N
MW451.51 g/mol
LogP5.37
Rot. Bonds4

About [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate

[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 158606709) has the molecular formula C18H21F4NO4SSi and a molecular weight of 451.51 g/mol. Its IUPAC name is [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
PubChem CID158606709
Molecular FormulaC18H21F4NO4SSi
Molecular Weight451.51 g/mol
Exact Mass451.09
IUPAC Name[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)c2c(C#N)cc(F)cc21
InChIInChI=1S/C18H21F4NO4SSi/c1-17(2,3)29(4,5)27-14-6-7-15(26-28(24,25)18(20,21)22)16-11(10-23)8-12(19)9-13(14)16/h7-9,14H,6H2,1-5H3/t14-/m1/s1
InChIKeyWLCYHSOHERNJSY-CQSZACIVSA-N
XLogP5.37
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate (CID 158606709) is [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)c2c(C#N)cc(F)cc21.
What is the InChIKey of [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is WLCYHSOHERNJSY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21F4NO4SSi/c1-17(2,3)29(4,5)27-14-6-7-15(26-28(24,25)18(20,21)22)16-11(10-23)8-12(19)9-13(14)16/h7-9,14H,6H2,1-5H3/t14-/m1/s1.
What are the key properties of [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 451.51 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158606709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).