[4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate

C11H12F3N3O3S — CID 11151445

IUPAC[4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(/N=N/N2CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)21(18,19)20-10-5-3-9(4-6-10)15-16-17-7-1-2-8-17/h3-6H,1-2,7-8H2/b16-15+
InChIKeyCYKLDMWXNFJVQN-FOCLMDBBSA-N
MW323.30 g/mol
LogP3.01
Rot. Bonds4

About [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate

[4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate (PubChem CID 11151445) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate
PubChem CID11151445
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name[4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(/N=N/N2CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)21(18,19)20-10-5-3-9(4-6-10)15-16-17-7-1-2-8-17/h3-6H,1-2,7-8H2/b16-15+
InChIKeyCYKLDMWXNFJVQN-FOCLMDBBSA-N
XLogP3.01
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate (CID 11151445) is [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(/N=N/N2CCCC2)cc1)C(F)(F)F.
What is the InChIKey of [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is CYKLDMWXNFJVQN-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c12-11(13,14)21(18,19)20-10-5-3-9(4-6-10)15-16-17-7-1-2-8-17/h3-6H,1-2,7-8H2/b16-15+.
What are the key properties of [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate?
[4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 323.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidin-1-yldiazenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11151445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).