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

C23H17F3O5S — CID 25198893

IUPAC[1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOCOc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C23H17F3O5S/c1-29-14-30-19-12-10-15-6-2-4-8-17(15)21(19)22-18-9-5-3-7-16(18)11-13-20(22)31-32(27,28)23(24,25)26/h2-13H,14H2,1H3
InChIKeyAAAKACTYQLRAOT-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.87
Rot. Bonds6

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

[1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 25198893) has the molecular formula C23H17F3O5S and a molecular weight of 462.45 g/mol. Its IUPAC name is [1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID25198893
Molecular FormulaC23H17F3O5S
Molecular Weight462.45 g/mol
Exact Mass462.07
IUPAC Name[1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOCOc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C23H17F3O5S/c1-29-14-30-19-12-10-15-6-2-4-8-17(15)21(19)22-18-9-5-3-7-16(18)11-13-20(22)31-32(27,28)23(24,25)26/h2-13H,14H2,1H3
InChIKeyAAAKACTYQLRAOT-UHFFFAOYSA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 25198893) is [1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is COCOc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is AAAKACTYQLRAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O5S/c1-29-14-30-19-12-10-15-6-2-4-8-17(15)21(19)22-18-9-5-3-7-16(18)11-13-20(22)31-32(27,28)23(24,25)26/h2-13H,14H2,1H3.
What are the key properties of [1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 462.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 25198893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).