[(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate

C14H10F3NO4S — CID 87945262

IUPAC[(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate
SMILESCC1Oc2ccc3ccccc3c2/C1=N/OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H10F3NO4S/c1-8-13(18-22-23(19,20)14(15,16)17)12-10-5-3-2-4-9(10)6-7-11(12)21-8/h2-8H,1H3/b18-13+
InChIKeyFXYGIEHZXCCBIA-QGOAFFKASA-N
MW345.30 g/mol
LogP3.19
Rot. Bonds2

About [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate

[(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate (PubChem CID 87945262) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate
PubChem CID87945262
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name[(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate
SMILESCC1Oc2ccc3ccccc3c2/C1=N/OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H10F3NO4S/c1-8-13(18-22-23(19,20)14(15,16)17)12-10-5-3-2-4-9(10)6-7-11(12)21-8/h2-8H,1H3/b18-13+
InChIKeyFXYGIEHZXCCBIA-QGOAFFKASA-N
XLogP3.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.19
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 [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate (CID 87945262) is [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate is CC1Oc2ccc3ccccc3c2/C1=N/OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate?
The InChIKey is FXYGIEHZXCCBIA-QGOAFFKASA-N. The full InChI is InChI=1S/C14H10F3NO4S/c1-8-13(18-22-23(19,20)14(15,16)17)12-10-5-3-2-4-9(10)6-7-11(12)21-8/h2-8H,1H3/b18-13+.
What are the key properties of [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate?
[(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate has a molecular weight of 345.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-methylbenzo[e][1]benzofuran-1-ylidene)amino] trifluoromethanesulfonate is sourced from PubChem (CID 87945262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).