(1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate

C20H12F3NO3S — CID 11079942

IUPAC(1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C20H12F3NO3S/c21-20(22,23)28(25,26)27-17-10-9-13-5-1-3-7-15(13)18(17)19-16-8-4-2-6-14(16)11-12-24-19/h1-12H
InChIKeyZOSFIBHFOXQCKU-UHFFFAOYSA-N
MW403.38 g/mol
LogP5.28
Rot. Bonds3

About (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate

(1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 11079942) has the molecular formula C20H12F3NO3S and a molecular weight of 403.38 g/mol. Its IUPAC name is (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID11079942
Molecular FormulaC20H12F3NO3S
Molecular Weight403.38 g/mol
Exact Mass403.05
IUPAC Name(1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C20H12F3NO3S/c21-20(22,23)28(25,26)27-17-10-9-13-5-1-3-7-15(13)18(17)19-16-8-4-2-6-14(16)11-12-24-19/h1-12H
InChIKeyZOSFIBHFOXQCKU-UHFFFAOYSA-N
XLogP5.28
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.38
LogP ≤ 55.28
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 (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate (CID 11079942) is (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1nccc2ccccc12)C(F)(F)F.
What is the InChIKey of (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is ZOSFIBHFOXQCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3S/c21-20(22,23)28(25,26)27-17-10-9-13-5-1-3-7-15(13)18(17)19-16-8-4-2-6-14(16)11-12-24-19/h1-12H.
What are the key properties of (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate?
(1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 403.38 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-1-ylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11079942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).