(7-methoxynaphthalen-2-yl) trifluoromethanesulfonate

C12H9F3O4S — CID 10892112

IUPAC(7-methoxynaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1
InChIInChI=1S/C12H9F3O4S/c1-18-10-4-2-8-3-5-11(7-9(8)6-10)19-20(16,17)12(13,14)15/h2-7H,1H3
InChIKeyJCYLGNNXACDGDA-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.08
Rot. Bonds3

About (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate

(7-methoxynaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 10892112) has the molecular formula C12H9F3O4S and a molecular weight of 306.26 g/mol. Its IUPAC name is (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-methoxynaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID10892112
Molecular FormulaC12H9F3O4S
Molecular Weight306.26 g/mol
Exact Mass306.02
IUPAC Name(7-methoxynaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1
InChIInChI=1S/C12H9F3O4S/c1-18-10-4-2-8-3-5-11(7-9(8)6-10)19-20(16,17)12(13,14)15/h2-7H,1H3
InChIKeyJCYLGNNXACDGDA-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 (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate (CID 10892112) is (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate is COc1ccc2ccc(OS(=O)(=O)C(F)(F)F)cc2c1.
What is the InChIKey of (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is JCYLGNNXACDGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4S/c1-18-10-4-2-8-3-5-11(7-9(8)6-10)19-20(16,17)12(13,14)15/h2-7H,1H3.
What are the key properties of (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate?
(7-methoxynaphthalen-2-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 (7-methoxynaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10892112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).