[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate

C22H22N2O6S2 — CID 6872794

IUPAC[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22N2O6S2/c1-3-29-22-15-18(16-23-24-31(25,26)19-7-5-4-6-8-19)11-14-21(22)30-32(27,28)20-12-9-17(2)10-13-20/h4-16,24H,3H2,1-2H3/b23-16+
InChIKeyFQXRIJWNVLSCKC-XQNSMLJCSA-N
MW474.56 g/mol
LogP3.47
Rot. Bonds9

About [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate

[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6872794) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID6872794
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Name[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22N2O6S2/c1-3-29-22-15-18(16-23-24-31(25,26)19-7-5-4-6-8-19)11-14-21(22)30-32(27,28)20-12-9-17(2)10-13-20/h4-16,24H,3H2,1-2H3/b23-16+
InChIKeyFQXRIJWNVLSCKC-XQNSMLJCSA-N
XLogP3.47
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (CID 6872794) is [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is FQXRIJWNVLSCKC-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-3-29-22-15-18(16-23-24-31(25,26)19-7-5-4-6-8-19)11-14-21(22)30-32(27,28)20-12-9-17(2)10-13-20/h4-16,24H,3H2,1-2H3/b23-16+.
What are the key properties of [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 474.56 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6872794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).