naphthalen-2-yl trifluoromethanesulfonate

C11H7F3O3S — CID 4546341

IUPACnaphthalen-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C11H7F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKeyMDWRQYBWVTXIIJ-UHFFFAOYSA-N
MW276.24 g/mol
LogP3.07
Rot. Bonds2

About naphthalen-2-yl trifluoromethanesulfonate

naphthalen-2-yl trifluoromethanesulfonate (PubChem CID 4546341) has the molecular formula C11H7F3O3S and a molecular weight of 276.24 g/mol. Its IUPAC name is naphthalen-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl trifluoromethanesulfonate
PubChem CID4546341
Molecular FormulaC11H7F3O3S
Molecular Weight276.24 g/mol
Exact Mass276.01
IUPAC Namenaphthalen-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C11H7F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKeyMDWRQYBWVTXIIJ-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 naphthalen-2-yl trifluoromethanesulfonate?
The IUPAC name of naphthalen-2-yl trifluoromethanesulfonate (CID 4546341) is naphthalen-2-yl trifluoromethanesulfonate.
What is the SMILES notation for naphthalen-2-yl trifluoromethanesulfonate?
The canonical SMILES for naphthalen-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of naphthalen-2-yl trifluoromethanesulfonate?
The InChIKey is MDWRQYBWVTXIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H.
What are the key properties of naphthalen-2-yl trifluoromethanesulfonate?
naphthalen-2-yl trifluoromethanesulfonate has a molecular weight of 276.24 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 4546341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).