ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate

C21H17NO6S — CID 54532875

IUPACethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=NOS(=O)(=O)c1ccc2ccccc2c1)C(=O)c1ccccc1
InChIInChI=1S/C21H17NO6S/c1-2-27-21(24)19(20(23)16-9-4-3-5-10-16)22-28-29(25,26)18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3
InChIKeyYXTMCMROQSLNKI-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate

ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate (PubChem CID 54532875) has the molecular formula C21H17NO6S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate
PubChem CID54532875
Molecular FormulaC21H17NO6S
Molecular Weight411.44 g/mol
Exact Mass411.08
IUPAC Nameethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=NOS(=O)(=O)c1ccc2ccccc2c1)C(=O)c1ccccc1
InChIInChI=1S/C21H17NO6S/c1-2-27-21(24)19(20(23)16-9-4-3-5-10-16)22-28-29(25,26)18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3
InChIKeyYXTMCMROQSLNKI-UHFFFAOYSA-N
XLogP3.35
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate (CID 54532875) is ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate is CCOC(=O)C(=NOS(=O)(=O)c1ccc2ccccc2c1)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate?
The InChIKey is YXTMCMROQSLNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6S/c1-2-27-21(24)19(20(23)16-9-4-3-5-10-16)22-28-29(25,26)18-13-12-15-8-6-7-11-17(15)14-18/h3-14H,2H2,1H3.
What are the key properties of ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate?
ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate has a molecular weight of 411.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 54532875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).