methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate

C16H16N2O5S — CID 5350558

IUPACmethyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16N2O5S/c1-22-16(19)12-23-14-9-7-13(8-10-14)11-17-18-24(20,21)15-5-3-2-4-6-15/h2-11,18H,12H2,1H3/b17-11+
InChIKeyVLJFBSPBFPCUPC-GZTJUZNOSA-N
MW348.38 g/mol
LogP1.55
Rot. Bonds7

About methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate

methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 5350558) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID5350558
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Namemethyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16N2O5S/c1-22-16(19)12-23-14-9-7-13(8-10-14)11-17-18-24(20,21)15-5-3-2-4-6-15/h2-11,18H,12H2,1H3/b17-11+
InChIKeyVLJFBSPBFPCUPC-GZTJUZNOSA-N
XLogP1.55
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate (CID 5350558) is methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is VLJFBSPBFPCUPC-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-22-16(19)12-23-14-9-7-13(8-10-14)11-17-18-24(20,21)15-5-3-2-4-6-15/h2-11,18H,12H2,1H3/b17-11+.
What are the key properties of methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate?
methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 348.38 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 5350558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).