[4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate

C17H12F3NO3S — CID 59715665

IUPAC[4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2nccc3ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C17H12F3NO3S/c18-17(19,20)25(22,23)24-14-7-5-12(6-8-14)11-16-15-4-2-1-3-13(15)9-10-21-16/h1-10H,11H2
InChIKeySUHZEPGSMFPNAE-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.05
Rot. Bonds4

About [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate

[4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate (PubChem CID 59715665) has the molecular formula C17H12F3NO3S and a molecular weight of 367.35 g/mol. Its IUPAC name is [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate
PubChem CID59715665
Molecular FormulaC17H12F3NO3S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Name[4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2nccc3ccccc23)cc1)C(F)(F)F
InChIInChI=1S/C17H12F3NO3S/c18-17(19,20)25(22,23)24-14-7-5-12(6-8-14)11-16-15-4-2-1-3-13(15)9-10-21-16/h1-10H,11H2
InChIKeySUHZEPGSMFPNAE-UHFFFAOYSA-N
XLogP4.05
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.05
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 [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate (CID 59715665) is [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Cc2nccc3ccccc23)cc1)C(F)(F)F.
What is the InChIKey of [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is SUHZEPGSMFPNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3S/c18-17(19,20)25(22,23)24-14-7-5-12(6-8-14)11-16-15-4-2-1-3-13(15)9-10-21-16/h1-10H,11H2.
What are the key properties of [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate?
[4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 367.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(isoquinolin-1-ylmethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59715665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).