ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate

C12H15NO5S — CID 58079029

IUPACethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate
SMILESCCOC(=O)C(=NOS(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO5S/c1-4-17-12(14)11(13-18-19(3,15)16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
InChIKeyLTGLKIAYSYIOLM-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.24
Rot. Bonds5

About ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate

ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate (PubChem CID 58079029) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate
PubChem CID58079029
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Nameethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate
SMILESCCOC(=O)C(=NOS(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO5S/c1-4-17-12(14)11(13-18-19(3,15)16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
InChIKeyLTGLKIAYSYIOLM-UHFFFAOYSA-N
XLogP1.24
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
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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Related Compounds

ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl (2E)-2-(4-methylphenyl)-2-(phenylhydrazinylidene)acetate
CID 159563587
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
CID 25002773
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate
CID 54297668
[2-hydrazinylidene-1,2-bis(4-methylphenyl)ethylidene]hydrazine
CID 175459980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate?
The IUPAC name of ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate (CID 58079029) is ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate is CCOC(=O)C(=NOS(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate?
The InChIKey is LTGLKIAYSYIOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-4-17-12(14)11(13-18-19(3,15)16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate?
ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate has a molecular weight of 285.32 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate is sourced from PubChem (CID 58079029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).