1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate

C10H10F3NO3S — CID 89298452

IUPAC1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCNC2)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-2-1-8-6-14-4-3-7(8)5-9/h1-2,5,14H,3-4,6H2
InChIKeyZBSCBUQHWQBFSL-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.56
Rot. Bonds2

About 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate

1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate (PubChem CID 89298452) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate
PubChem CID89298452
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Name1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCNC2)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-2-1-8-6-14-4-3-7(8)5-9/h1-2,5,14H,3-4,6H2
InChIKeyZBSCBUQHWQBFSL-UHFFFAOYSA-N
XLogP1.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
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 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate (CID 89298452) is 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CCNC2)C(F)(F)F.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate?
The InChIKey is ZBSCBUQHWQBFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-2-1-8-6-14-4-3-7(8)5-9/h1-2,5,14H,3-4,6H2.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate?
1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate has a molecular weight of 281.25 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-6-yl trifluoromethanesulfonate is sourced from PubChem (CID 89298452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).