(3,4-dicyanophenyl) trifluoromethanesulfonate

C9H3F3N2O3S — CID 19089346

IUPAC(3,4-dicyanophenyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C9H3F3N2O3S/c10-9(11,12)18(15,16)17-8-2-1-6(4-13)7(3-8)5-14/h1-3H
InChIKeyIAOBZMMIGUDWLF-UHFFFAOYSA-N
MW276.20 g/mol
LogP1.66
Rot. Bonds2

About (3,4-dicyanophenyl) trifluoromethanesulfonate

(3,4-dicyanophenyl) trifluoromethanesulfonate (PubChem CID 19089346) has the molecular formula C9H3F3N2O3S and a molecular weight of 276.20 g/mol. Its IUPAC name is (3,4-dicyanophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,4-dicyanophenyl) trifluoromethanesulfonate
PubChem CID19089346
Molecular FormulaC9H3F3N2O3S
Molecular Weight276.20 g/mol
Exact Mass275.98
IUPAC Name(3,4-dicyanophenyl) trifluoromethanesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C9H3F3N2O3S/c10-9(11,12)18(15,16)17-8-2-1-6(4-13)7(3-8)5-14/h1-3H
InChIKeyIAOBZMMIGUDWLF-UHFFFAOYSA-N
XLogP1.66
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3,4-dicyanophenyl) trifluoromethanesulfonate?
The IUPAC name of (3,4-dicyanophenyl) trifluoromethanesulfonate (CID 19089346) is (3,4-dicyanophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,4-dicyanophenyl) trifluoromethanesulfonate?
The canonical SMILES for (3,4-dicyanophenyl) trifluoromethanesulfonate is N#Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1C#N.
What is the InChIKey of (3,4-dicyanophenyl) trifluoromethanesulfonate?
The InChIKey is IAOBZMMIGUDWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N2O3S/c10-9(11,12)18(15,16)17-8-2-1-6(4-13)7(3-8)5-14/h1-3H.
What are the key properties of (3,4-dicyanophenyl) trifluoromethanesulfonate?
(3,4-dicyanophenyl) trifluoromethanesulfonate has a molecular weight of 276.20 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dicyanophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 19089346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).