[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate

C18H13NO4S — CID 87945252

IUPAC[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate
SMILESO=S(=O)(O/N=C1\COc2ccc3ccccc3c21)c1ccccc1
InChIInChI=1S/C18H13NO4S/c20-24(21,14-7-2-1-3-8-14)23-19-16-12-22-17-11-10-13-6-4-5-9-15(13)18(16)17/h1-11H,12H2/b19-16+
InChIKeyVMMYJTNIGHOOAM-KNTRCKAVSA-N
MW339.37 g/mol
LogP3.34
Rot. Bonds3

About [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate

[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate (PubChem CID 87945252) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate.

Molecular Properties

Compound Name[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate
PubChem CID87945252
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate
SMILESO=S(=O)(O/N=C1\COc2ccc3ccccc3c21)c1ccccc1
InChIInChI=1S/C18H13NO4S/c20-24(21,14-7-2-1-3-8-14)23-19-16-12-22-17-11-10-13-6-4-5-9-15(13)18(16)17/h1-11H,12H2/b19-16+
InChIKeyVMMYJTNIGHOOAM-KNTRCKAVSA-N
XLogP3.34
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.34
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate?
The IUPAC name of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate (CID 87945252) is [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate.
What is the SMILES notation for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate?
The canonical SMILES for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate is O=S(=O)(O/N=C1\COc2ccc3ccccc3c21)c1ccccc1.
What is the InChIKey of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate?
The InChIKey is VMMYJTNIGHOOAM-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-24(21,14-7-2-1-3-8-14)23-19-16-12-22-17-11-10-13-6-4-5-9-15(13)18(16)17/h1-11H,12H2/b19-16+.
What are the key properties of [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate?
[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate has a molecular weight of 339.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzenesulfonate is sourced from PubChem (CID 87945252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).