[5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate

C20H10F6N2O6S2 — CID 15444664

IUPAC[5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ncccc12)C(F)(F)F
InChIInChI=1S/C20H10F6N2O6S2/c21-19(22,23)35(29,30)33-15-7-5-13-11(3-1-9-27-13)17(15)18-12-4-2-10-28-14(12)6-8-16(18)34-36(31,32)20(24,25)26/h1-10H
InChIKeyOVMNLVHPSDDUFD-UHFFFAOYSA-N
MW552.43 g/mol
LogP4.91
Rot. Bonds5

About [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate

[5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate (PubChem CID 15444664) has the molecular formula C20H10F6N2O6S2 and a molecular weight of 552.43 g/mol. Its IUPAC name is [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate
PubChem CID15444664
Molecular FormulaC20H10F6N2O6S2
Molecular Weight552.43 g/mol
Exact Mass551.99
IUPAC Name[5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ncccc12)C(F)(F)F
InChIInChI=1S/C20H10F6N2O6S2/c21-19(22,23)35(29,30)33-15-7-5-13-11(3-1-9-27-13)17(15)18-12-4-2-10-28-14(12)6-8-16(18)34-36(31,32)20(24,25)26/h1-10H
InChIKeyOVMNLVHPSDDUFD-UHFFFAOYSA-N
XLogP4.91
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate (CID 15444664) is [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ncccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ncccc12)C(F)(F)F.
What is the InChIKey of [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is OVMNLVHPSDDUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N2O6S2/c21-19(22,23)35(29,30)33-15-7-5-13-11(3-1-9-27-13)17(15)18-12-4-2-10-28-14(12)6-8-16(18)34-36(31,32)20(24,25)26/h1-10H.
What are the key properties of [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate?
[5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 552.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15444664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).