isoquinolin-6-yl trifluoromethanesulfonate

C10H6F3NO3S — CID 19381795

IUPACisoquinolin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cnccc2c1)C(F)(F)F
InChIInChI=1S/C10H6F3NO3S/c11-10(12,13)18(15,16)17-9-2-1-8-6-14-4-3-7(8)5-9/h1-6H
InChIKeyRLNZARAWIKKUQW-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.46
Rot. Bonds2

About isoquinolin-6-yl trifluoromethanesulfonate

isoquinolin-6-yl trifluoromethanesulfonate (PubChem CID 19381795) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is isoquinolin-6-yl trifluoromethanesulfonate.

Molecular Properties

Compound Nameisoquinolin-6-yl trifluoromethanesulfonate
PubChem CID19381795
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Nameisoquinolin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cnccc2c1)C(F)(F)F
InChIInChI=1S/C10H6F3NO3S/c11-10(12,13)18(15,16)17-9-2-1-8-6-14-4-3-7(8)5-9/h1-6H
InChIKeyRLNZARAWIKKUQW-UHFFFAOYSA-N
XLogP2.46
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.46
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 isoquinolin-6-yl trifluoromethanesulfonate?
The IUPAC name of isoquinolin-6-yl trifluoromethanesulfonate (CID 19381795) is isoquinolin-6-yl trifluoromethanesulfonate.
What is the SMILES notation for isoquinolin-6-yl trifluoromethanesulfonate?
The canonical SMILES for isoquinolin-6-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cnccc2c1)C(F)(F)F.
What is the InChIKey of isoquinolin-6-yl trifluoromethanesulfonate?
The InChIKey is RLNZARAWIKKUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c11-10(12,13)18(15,16)17-9-2-1-8-6-14-4-3-7(8)5-9/h1-6H.
What are the key properties of isoquinolin-6-yl trifluoromethanesulfonate?
isoquinolin-6-yl trifluoromethanesulfonate has a molecular weight of 277.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-6-yl trifluoromethanesulfonate is sourced from PubChem (CID 19381795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).