ethyl 2-(4-nitrophenyl)sulfonylpropanoate

C11H13NO6S — CID 15146852

IUPACethyl 2-(4-nitrophenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO6S/c1-3-18-11(13)8(2)19(16,17)10-6-4-9(5-7-10)12(14)15/h4-8H,3H2,1-2H3
InChIKeyYNDROESXOUDONL-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.32
Rot. Bonds5

About ethyl 2-(4-nitrophenyl)sulfonylpropanoate

ethyl 2-(4-nitrophenyl)sulfonylpropanoate (PubChem CID 15146852) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)sulfonylpropanoate
PubChem CID15146852
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Nameethyl 2-(4-nitrophenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO6S/c1-3-18-11(13)8(2)19(16,17)10-6-4-9(5-7-10)12(14)15/h4-8H,3H2,1-2H3
InChIKeyYNDROESXOUDONL-UHFFFAOYSA-N
XLogP1.32
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-nitrophenyl)sulfonylpropanoate?
The IUPAC name of ethyl 2-(4-nitrophenyl)sulfonylpropanoate (CID 15146852) is ethyl 2-(4-nitrophenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)sulfonylpropanoate is CCOC(=O)C(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-nitrophenyl)sulfonylpropanoate?
The InChIKey is YNDROESXOUDONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-3-18-11(13)8(2)19(16,17)10-6-4-9(5-7-10)12(14)15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-nitrophenyl)sulfonylpropanoate?
ethyl 2-(4-nitrophenyl)sulfonylpropanoate has a molecular weight of 287.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)sulfonylpropanoate is sourced from PubChem (CID 15146852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).