[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate

C11H5F6NO3S — CID 87431098

IUPAC[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc(C(F)(F)F)cc2cn1)C(F)(F)F
InChIInChI=1S/C11H5F6NO3S/c12-10(13,14)8-2-1-6-4-9(18-5-7(6)3-8)21-22(19,20)11(15,16)17/h1-5H
InChIKeyWZNZYJLSSGROSD-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.48
Rot. Bonds2

About [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate

[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate (PubChem CID 87431098) has the molecular formula C11H5F6NO3S and a molecular weight of 345.22 g/mol. Its IUPAC name is [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate
PubChem CID87431098
Molecular FormulaC11H5F6NO3S
Molecular Weight345.22 g/mol
Exact Mass344.99
IUPAC Name[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc(C(F)(F)F)cc2cn1)C(F)(F)F
InChIInChI=1S/C11H5F6NO3S/c12-10(13,14)8-2-1-6-4-9(18-5-7(6)3-8)21-22(19,20)11(15,16)17/h1-5H
InChIKeyWZNZYJLSSGROSD-UHFFFAOYSA-N
XLogP3.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.48
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-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate (CID 87431098) is [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccc(C(F)(F)F)cc2cn1)C(F)(F)F.
What is the InChIKey of [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate?
The InChIKey is WZNZYJLSSGROSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6NO3S/c12-10(13,14)8-2-1-6-4-9(18-5-7(6)3-8)21-22(19,20)11(15,16)17/h1-5H.
What are the key properties of [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate?
[7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate has a molecular weight of 345.22 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(trifluoromethyl)isoquinolin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87431098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).