(6-bromonaphthalen-2-yl) trifluoromethanesulfonate

C11H6BrF3O3S — CID 15311216

IUPAC(6-bromonaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(Br)ccc2c1)C(F)(F)F
InChIInChI=1S/C11H6BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1-6H
InChIKeyFRNRXKFDZXFNKG-UHFFFAOYSA-N
MW355.13 g/mol
LogP3.83
Rot. Bonds2

About (6-bromonaphthalen-2-yl) trifluoromethanesulfonate

(6-bromonaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 15311216) has the molecular formula C11H6BrF3O3S and a molecular weight of 355.13 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID15311216
Molecular FormulaC11H6BrF3O3S
Molecular Weight355.13 g/mol
Exact Mass353.92
IUPAC Name(6-bromonaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(Br)ccc2c1)C(F)(F)F
InChIInChI=1S/C11H6BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1-6H
InChIKeyFRNRXKFDZXFNKG-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 53.83
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 (6-bromonaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromonaphthalen-2-yl) trifluoromethanesulfonate (CID 15311216) is (6-bromonaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromonaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(Br)ccc2c1)C(F)(F)F.
What is the InChIKey of (6-bromonaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is FRNRXKFDZXFNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1-6H.
What are the key properties of (6-bromonaphthalen-2-yl) trifluoromethanesulfonate?
(6-bromonaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 355.13 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15311216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).