[(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate

C17H11F3O5S — CID 18391370

IUPAC[(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate
SMILESO=C1/C(=C\c2ccccc2)COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H11F3O5S/c18-17(19,20)26(22,23)25-13-6-7-14-15(9-13)24-10-12(16(14)21)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8-
InChIKeyHGKWHBJUYMPENH-WQLSENKSSA-N
MW384.33 g/mol
LogP3.57
Rot. Bonds3

About [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate

[(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate (PubChem CID 18391370) has the molecular formula C17H11F3O5S and a molecular weight of 384.33 g/mol. Its IUPAC name is [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate
PubChem CID18391370
Molecular FormulaC17H11F3O5S
Molecular Weight384.33 g/mol
Exact Mass384.03
IUPAC Name[(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate
SMILESO=C1/C(=C\c2ccccc2)COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H11F3O5S/c18-17(19,20)26(22,23)25-13-6-7-14-15(9-13)24-10-12(16(14)21)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8-
InChIKeyHGKWHBJUYMPENH-WQLSENKSSA-N
XLogP3.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate (CID 18391370) is [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate is O=C1/C(=C\c2ccccc2)COc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate?
The InChIKey is HGKWHBJUYMPENH-WQLSENKSSA-N. The full InChI is InChI=1S/C17H11F3O5S/c18-17(19,20)26(22,23)25-13-6-7-14-15(9-13)24-10-12(16(14)21)8-11-4-2-1-3-5-11/h1-9H,10H2/b12-8-.
What are the key properties of [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate?
[(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate has a molecular weight of 384.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-benzylidene-4-oxochromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18391370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).