5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate

C10H10F3NO3S — CID 10636517

IUPAC5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(n1)CCCC2)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-6-5-7-3-1-2-4-8(7)14-9/h5-6H,1-4H2
InChIKeyLVXSQGJYXUFGNG-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.19
Rot. Bonds2

About 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate

5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate (PubChem CID 10636517) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate
PubChem CID10636517
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Name5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(n1)CCCC2)C(F)(F)F
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-6-5-7-3-1-2-4-8(7)14-9/h5-6H,1-4H2
InChIKeyLVXSQGJYXUFGNG-UHFFFAOYSA-N
XLogP2.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.19
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 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate?
The IUPAC name of 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate (CID 10636517) is 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate?
The canonical SMILES for 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(n1)CCCC2)C(F)(F)F.
What is the InChIKey of 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate?
The InChIKey is LVXSQGJYXUFGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c11-10(12,13)18(15,16)17-9-6-5-7-3-1-2-4-8(7)14-9/h5-6H,1-4H2.
What are the key properties of 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate?
5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate has a molecular weight of 281.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydroquinolin-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 10636517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).