[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate

C9H6F3NO4S — CID 91518580

IUPAC[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate
SMILES[H]/N=C/C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NO4S/c10-9(11,12)18(15,16)17-8-4-2-1-3-6(8)7(14)5-13/h1-5,13H/b13-5+
InChIKeyQXIMEMUCTCCBHE-WLRTZDKTSA-N
MW281.21 g/mol
LogP1.75
Rot. Bonds4

About [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate

[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate (PubChem CID 91518580) has the molecular formula C9H6F3NO4S and a molecular weight of 281.21 g/mol. Its IUPAC name is [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate
PubChem CID91518580
Molecular FormulaC9H6F3NO4S
Molecular Weight281.21 g/mol
Exact Mass281.00
IUPAC Name[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate
SMILES[H]/N=C/C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NO4S/c10-9(11,12)18(15,16)17-8-4-2-1-3-6(8)7(14)5-13/h1-5,13H/b13-5+
InChIKeyQXIMEMUCTCCBHE-WLRTZDKTSA-N
XLogP1.75
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate (CID 91518580) is [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate is [H]/N=C/C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate?
The InChIKey is QXIMEMUCTCCBHE-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H6F3NO4S/c10-9(11,12)18(15,16)17-8-4-2-1-3-6(8)7(14)5-13/h1-5,13H/b13-5+.
What are the key properties of [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate?
[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate has a molecular weight of 281.21 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 91518580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).