[(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate

C13H8F3NO4S — CID 172959972

IUPAC[(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate
SMILESO=S(=O)(O/N=C1/COc2ccc3ccccc3c21)C(F)(F)F
InChIInChI=1S/C13H8F3NO4S/c14-13(15,16)22(18,19)21-17-10-7-20-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-6H,7H2/b17-10-
InChIKeyPALBHKNWJAVDFY-YVLHZVERSA-N
MW331.27 g/mol
LogP2.80
Rot. Bonds2

About [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate

[(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate (PubChem CID 172959972) has the molecular formula C13H8F3NO4S and a molecular weight of 331.27 g/mol. Its IUPAC name is [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate
PubChem CID172959972
Molecular FormulaC13H8F3NO4S
Molecular Weight331.27 g/mol
Exact Mass331.01
IUPAC Name[(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate
SMILESO=S(=O)(O/N=C1/COc2ccc3ccccc3c21)C(F)(F)F
InChIInChI=1S/C13H8F3NO4S/c14-13(15,16)22(18,19)21-17-10-7-20-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-6H,7H2/b17-10-
InChIKeyPALBHKNWJAVDFY-YVLHZVERSA-N
XLogP2.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate?
The IUPAC name of [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate (CID 172959972) is [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate is O=S(=O)(O/N=C1/COc2ccc3ccccc3c21)C(F)(F)F.
What is the InChIKey of [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate?
The InChIKey is PALBHKNWJAVDFY-YVLHZVERSA-N. The full InChI is InChI=1S/C13H8F3NO4S/c14-13(15,16)22(18,19)21-17-10-7-20-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-6H,7H2/b17-10-.
What are the key properties of [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate?
[(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate has a molecular weight of 331.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzo[e][1]benzofuran-1-ylideneamino] trifluoromethanesulfonate is sourced from PubChem (CID 172959972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).