[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate

C17H20ClF3O4SSi — CID 175822453

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(Cl)ccc12
InChIInChI=1S/C17H20ClF3O4SSi/c1-16(2,3)27(4,5)25-15-13-8-7-12(18)10-11(13)6-9-14(15)24-26(22,23)17(19,20)21/h6-10H,1-5H3
InChIKeyYXAMIOOLNSFDBF-UHFFFAOYSA-N
MW440.94 g/mol
LogP6.11
Rot. Bonds4

About [1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate

[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 175822453) has the molecular formula C17H20ClF3O4SSi and a molecular weight of 440.94 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID175822453
Molecular FormulaC17H20ClF3O4SSi
Molecular Weight440.94 g/mol
Exact Mass440.05
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(Cl)ccc12
InChIInChI=1S/C17H20ClF3O4SSi/c1-16(2,3)27(4,5)25-15-13-8-7-12(18)10-11(13)6-9-14(15)24-26(22,23)17(19,20)21/h6-10H,1-5H3
InChIKeyYXAMIOOLNSFDBF-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 56.11
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]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate (CID 175822453) is [1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)Oc1c(OS(=O)(=O)C(F)(F)F)ccc2cc(Cl)ccc12.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is YXAMIOOLNSFDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3O4SSi/c1-16(2,3)27(4,5)25-15-13-8-7-12(18)10-11(13)6-9-14(15)24-26(22,23)17(19,20)21/h6-10H,1-5H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate?
[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 440.94 g/mol, XLogP of 6.11, 4 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]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175822453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).