[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate

C17H20F4O4SSi — CID 154733280

IUPAC[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1cc(OS(=O)(=O)C(F)(F)F)cc2cc(F)ccc12
InChIInChI=1S/C17H20F4O4SSi/c1-16(2,3)27(4,5)25-15-10-13(24-26(22,23)17(19,20)21)9-11-8-12(18)6-7-14(11)15/h6-10H,1-5H3
InChIKeyXJHUXFGUWCAVBI-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.59
Rot. Bonds4

About [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate

[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 154733280) has the molecular formula C17H20F4O4SSi and a molecular weight of 424.49 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID154733280
Molecular FormulaC17H20F4O4SSi
Molecular Weight424.49 g/mol
Exact Mass424.08
IUPAC Name[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1cc(OS(=O)(=O)C(F)(F)F)cc2cc(F)ccc12
InChIInChI=1S/C17H20F4O4SSi/c1-16(2,3)27(4,5)25-15-10-13(24-26(22,23)17(19,20)21)9-11-8-12(18)6-7-14(11)15/h6-10H,1-5H3
InChIKeyXJHUXFGUWCAVBI-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.59
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 [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate (CID 154733280) is [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)Oc1cc(OS(=O)(=O)C(F)(F)F)cc2cc(F)ccc12.
What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is XJHUXFGUWCAVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4O4SSi/c1-16(2,3)27(4,5)25-15-10-13(24-26(22,23)17(19,20)21)9-11-8-12(18)6-7-14(11)15/h6-10H,1-5H3.
What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate?
[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 424.49 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154733280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).