[1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate

C18H9F6N3O3S — CID 59307516

IUPAC[1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-n1nc2ccc(C(F)(F)F)cc2n1)C(F)(F)F
InChIInChI=1S/C18H9F6N3O3S/c19-17(20,21)11-6-7-13-14(9-11)26-27(25-13)16-12-4-2-1-3-10(12)5-8-15(16)30-31(28,29)18(22,23)24/h1-9H
InChIKeyGYBZAEBCGOXFPR-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.82
Rot. Bonds3

About [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 59307516) has the molecular formula C18H9F6N3O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID59307516
Molecular FormulaC18H9F6N3O3S
Molecular Weight461.34 g/mol
Exact Mass461.03
IUPAC Name[1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-n1nc2ccc(C(F)(F)F)cc2n1)C(F)(F)F
InChIInChI=1S/C18H9F6N3O3S/c19-17(20,21)11-6-7-13-14(9-11)26-27(25-13)16-12-4-2-1-3-10(12)5-8-15(16)30-31(28,29)18(22,23)24/h1-9H
InChIKeyGYBZAEBCGOXFPR-UHFFFAOYSA-N
XLogP4.82
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.82
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 [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 59307516) is [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-n1nc2ccc(C(F)(F)F)cc2n1)C(F)(F)F.
What is the InChIKey of [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is GYBZAEBCGOXFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N3O3S/c19-17(20,21)11-6-7-13-14(9-11)26-27(25-13)16-12-4-2-1-3-10(12)5-8-15(16)30-31(28,29)18(22,23)24/h1-9H.
What are the key properties of [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 461.34 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(trifluoromethyl)benzotriazol-2-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59307516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).