[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate

C12H7F3N2O3S2 — CID 89022752

IUPAC[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)ns1
InChIInChI=1S/C12H7F3N2O3S2/c1-7-4-10(17-21-7)8-2-3-11(9(5-8)6-16)20-22(18,19)12(13,14)15/h2-5H,1H3
InChIKeyQSIYKTPMGIHFCY-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.22
Rot. Bonds3

About [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate

[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate (PubChem CID 89022752) has the molecular formula C12H7F3N2O3S2 and a molecular weight of 348.33 g/mol. Its IUPAC name is [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
PubChem CID89022752
Molecular FormulaC12H7F3N2O3S2
Molecular Weight348.33 g/mol
Exact Mass347.99
IUPAC Name[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)ns1
InChIInChI=1S/C12H7F3N2O3S2/c1-7-4-10(17-21-7)8-2-3-11(9(5-8)6-16)20-22(18,19)12(13,14)15/h2-5H,1H3
InChIKeyQSIYKTPMGIHFCY-UHFFFAOYSA-N
XLogP3.22
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.22
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-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate (CID 89022752) is [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate is Cc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c2)ns1.
What is the InChIKey of [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is QSIYKTPMGIHFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3S2/c1-7-4-10(17-21-7)8-2-3-11(9(5-8)6-16)20-22(18,19)12(13,14)15/h2-5H,1H3.
What are the key properties of [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate?
[2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 348.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(5-methyl-1,2-thiazol-3-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89022752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).