(1-cyanoazulen-6-yl) trifluoromethanesulfonate

C12H6F3NO3S — CID 10756684

IUPAC(1-cyanoazulen-6-yl) trifluoromethanesulfonate
SMILESN#Cc1ccc2ccc(OS(=O)(=O)C(F)(F)F)ccc1-2
InChIInChI=1S/C12H6F3NO3S/c13-12(14,15)20(17,18)19-10-4-3-8-1-2-9(7-16)11(8)6-5-10/h1-6H
InChIKeyPDJKOGUPEUNWNU-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.89
Rot. Bonds2

About (1-cyanoazulen-6-yl) trifluoromethanesulfonate

(1-cyanoazulen-6-yl) trifluoromethanesulfonate (PubChem CID 10756684) has the molecular formula C12H6F3NO3S and a molecular weight of 301.25 g/mol. Its IUPAC name is (1-cyanoazulen-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-cyanoazulen-6-yl) trifluoromethanesulfonate
PubChem CID10756684
Molecular FormulaC12H6F3NO3S
Molecular Weight301.25 g/mol
Exact Mass301.00
IUPAC Name(1-cyanoazulen-6-yl) trifluoromethanesulfonate
SMILESN#Cc1ccc2ccc(OS(=O)(=O)C(F)(F)F)ccc1-2
InChIInChI=1S/C12H6F3NO3S/c13-12(14,15)20(17,18)19-10-4-3-8-1-2-9(7-16)11(8)6-5-10/h1-6H
InChIKeyPDJKOGUPEUNWNU-UHFFFAOYSA-N
XLogP2.89
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.89
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 (1-cyanoazulen-6-yl) trifluoromethanesulfonate?
The IUPAC name of (1-cyanoazulen-6-yl) trifluoromethanesulfonate (CID 10756684) is (1-cyanoazulen-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-cyanoazulen-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-cyanoazulen-6-yl) trifluoromethanesulfonate is N#Cc1ccc2ccc(OS(=O)(=O)C(F)(F)F)ccc1-2.
What is the InChIKey of (1-cyanoazulen-6-yl) trifluoromethanesulfonate?
The InChIKey is PDJKOGUPEUNWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NO3S/c13-12(14,15)20(17,18)19-10-4-3-8-1-2-9(7-16)11(8)6-5-10/h1-6H.
What are the key properties of (1-cyanoazulen-6-yl) trifluoromethanesulfonate?
(1-cyanoazulen-6-yl) trifluoromethanesulfonate has a molecular weight of 301.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoazulen-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10756684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).