ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate

C12H14ClNO5S — CID 11558776

IUPACethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate
SMILESCCOC(=O)CO/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO5S/c1-3-18-12(15)8-19-9(2)14-20(16,17)11-6-4-10(13)5-7-11/h4-7H,3,8H2,1-2H3/b14-9+
InChIKeyLCMSLILVOLFUHM-NTEUORMPSA-N
MW319.77 g/mol
LogP2.03
Rot. Bonds5

About ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate

ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate (PubChem CID 11558776) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate
PubChem CID11558776
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Nameethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate
SMILESCCOC(=O)CO/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO5S/c1-3-18-12(15)8-19-9(2)14-20(16,17)11-6-4-10(13)5-7-11/h4-7H,3,8H2,1-2H3/b14-9+
InChIKeyLCMSLILVOLFUHM-NTEUORMPSA-N
XLogP2.03
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate?
The IUPAC name of ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate (CID 11558776) is ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate is CCOC(=O)CO/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate?
The InChIKey is LCMSLILVOLFUHM-NTEUORMPSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-3-18-12(15)8-19-9(2)14-20(16,17)11-6-4-10(13)5-7-11/h4-7H,3,8H2,1-2H3/b14-9+.
What are the key properties of ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate?
ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate has a molecular weight of 319.77 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxyacetate is sourced from PubChem (CID 11558776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).