[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate

C22H15F3O4S — CID 71533841

IUPAC[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C22H15F3O4S/c1-28-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)29-30(26,27)22(23,24)25/h2-13H,1H3
InChIKeyFCJYRUQJRZJPGH-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.90
Rot. Bonds4

About [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 71533841) has the molecular formula C22H15F3O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID71533841
Molecular FormulaC22H15F3O4S
Molecular Weight432.42 g/mol
Exact Mass432.06
IUPAC Name[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C22H15F3O4S/c1-28-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)29-30(26,27)22(23,24)25/h2-13H,1H3
InChIKeyFCJYRUQJRZJPGH-UHFFFAOYSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 71533841) is [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is COc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is FCJYRUQJRZJPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O4S/c1-28-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)29-30(26,27)22(23,24)25/h2-13H,1H3.
What are the key properties of [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 432.42 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 71533841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).