(6-methoxynaphthalen-1-yl) trifluoromethanesulfonate

C12H9F3O4S — CID 11573088

IUPAC(6-methoxynaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(OS(=O)(=O)C(F)(F)F)cccc2c1
InChIInChI=1S/C12H9F3O4S/c1-18-9-5-6-10-8(7-9)3-2-4-11(10)19-20(16,17)12(13,14)15/h2-7H,1H3
InChIKeyBDVINXKBCYLUBD-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.08
Rot. Bonds3

About (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate

(6-methoxynaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 11573088) has the molecular formula C12H9F3O4S and a molecular weight of 306.26 g/mol. Its IUPAC name is (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methoxynaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID11573088
Molecular FormulaC12H9F3O4S
Molecular Weight306.26 g/mol
Exact Mass306.02
IUPAC Name(6-methoxynaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(OS(=O)(=O)C(F)(F)F)cccc2c1
InChIInChI=1S/C12H9F3O4S/c1-18-9-5-6-10-8(7-9)3-2-4-11(10)19-20(16,17)12(13,14)15/h2-7H,1H3
InChIKeyBDVINXKBCYLUBD-UHFFFAOYSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.08
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 (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate (CID 11573088) is (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate is COc1ccc2c(OS(=O)(=O)C(F)(F)F)cccc2c1.
What is the InChIKey of (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is BDVINXKBCYLUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4S/c1-18-9-5-6-10-8(7-9)3-2-4-11(10)19-20(16,17)12(13,14)15/h2-7H,1H3.
What are the key properties of (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate?
(6-methoxynaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 306.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxynaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11573088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).