[2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate

C17H10F3N3O3S — CID 21020303

IUPAC[2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2ccc(-n3cnc4ccccc43)nc12)C(F)(F)F
InChIInChI=1S/C17H10F3N3O3S/c18-17(19,20)27(24,25)26-14-7-3-4-11-8-9-15(22-16(11)14)23-10-21-12-5-1-2-6-13(12)23/h1-10H
InChIKeyZAODDQGDSCYVGN-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.80
Rot. Bonds3

About [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate

[2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate (PubChem CID 21020303) has the molecular formula C17H10F3N3O3S and a molecular weight of 393.35 g/mol. Its IUPAC name is [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate
PubChem CID21020303
Molecular FormulaC17H10F3N3O3S
Molecular Weight393.35 g/mol
Exact Mass393.04
IUPAC Name[2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2ccc(-n3cnc4ccccc43)nc12)C(F)(F)F
InChIInChI=1S/C17H10F3N3O3S/c18-17(19,20)27(24,25)26-14-7-3-4-11-8-9-15(22-16(11)14)23-10-21-12-5-1-2-6-13(12)23/h1-10H
InChIKeyZAODDQGDSCYVGN-UHFFFAOYSA-N
XLogP3.80
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate (CID 21020303) is [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc2ccc(-n3cnc4ccccc43)nc12)C(F)(F)F.
What is the InChIKey of [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate?
The InChIKey is ZAODDQGDSCYVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3S/c18-17(19,20)27(24,25)26-14-7-3-4-11-8-9-15(22-16(11)14)23-10-21-12-5-1-2-6-13(12)23/h1-10H.
What are the key properties of [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate?
[2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate has a molecular weight of 393.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzimidazol-1-yl)quinolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 21020303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).