[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate

C15H14N2O4S — CID 5349049

IUPAC[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14N2O4S/c1-12(18)21-14-9-7-13(8-10-14)11-16-17-22(19,20)15-5-3-2-4-6-15/h2-11,17H,1H3/b16-11+
InChIKeyTVOZKBCAUWDZOY-LFIBNONCSA-N
MW318.35 g/mol
LogP1.92
Rot. Bonds5

About [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate

[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate (PubChem CID 5349049) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate
PubChem CID5349049
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14N2O4S/c1-12(18)21-14-9-7-13(8-10-14)11-16-17-22(19,20)15-5-3-2-4-6-15/h2-11,17H,1H3/b16-11+
InChIKeyTVOZKBCAUWDZOY-LFIBNONCSA-N
XLogP1.92
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate (CID 5349049) is [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate?
The InChIKey is TVOZKBCAUWDZOY-LFIBNONCSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-12(18)21-14-9-7-13(8-10-14)11-16-17-22(19,20)15-5-3-2-4-6-15/h2-11,17H,1H3/b16-11+.
What are the key properties of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate?
[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate has a molecular weight of 318.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenyl] acetate is sourced from PubChem (CID 5349049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).