(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate

C14H12F3NO3S — CID 164528977

IUPAC(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C1CCC2CC1
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-11-6-5-10(7-18)12-8-1-3-9(4-2-8)13(11)12/h5-6,8-9H,1-4H2
InChIKeyYAXMNROGDIVPGT-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.54
Rot. Bonds2

About (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate

(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate (PubChem CID 164528977) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate
PubChem CID164528977
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C1CCC2CC1
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-11-6-5-10(7-18)12-8-1-3-9(4-2-8)13(11)12/h5-6,8-9H,1-4H2
InChIKeyYAXMNROGDIVPGT-UHFFFAOYSA-N
XLogP3.54
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.54
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 (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate?
The IUPAC name of (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate (CID 164528977) is (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate?
The canonical SMILES for (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate is N#Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C1CCC2CC1.
What is the InChIKey of (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate?
The InChIKey is YAXMNROGDIVPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-11-6-5-10(7-18)12-8-1-3-9(4-2-8)13(11)12/h5-6,8-9H,1-4H2.
What are the key properties of (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate?
(6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate has a molecular weight of 331.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) trifluoromethanesulfonate is sourced from PubChem (CID 164528977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).