methyl 2-(4-nitrophenyl)sulfonylacetate

C9H9NO6S — CID 14931215

IUPACmethyl 2-(4-nitrophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO6S/c1-16-9(11)6-17(14,15)8-4-2-7(3-5-8)10(12)13/h2-5H,6H2,1H3
InChIKeyGFTPIODGXLOSQK-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.54
Rot. Bonds4

About methyl 2-(4-nitrophenyl)sulfonylacetate

methyl 2-(4-nitrophenyl)sulfonylacetate (PubChem CID 14931215) has the molecular formula C9H9NO6S and a molecular weight of 259.24 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)sulfonylacetate
PubChem CID14931215
Molecular FormulaC9H9NO6S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Namemethyl 2-(4-nitrophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO6S/c1-16-9(11)6-17(14,15)8-4-2-7(3-5-8)10(12)13/h2-5H,6H2,1H3
InChIKeyGFTPIODGXLOSQK-UHFFFAOYSA-N
XLogP0.54
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.54
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 methyl 2-(4-nitrophenyl)sulfonylacetate?
The IUPAC name of methyl 2-(4-nitrophenyl)sulfonylacetate (CID 14931215) is methyl 2-(4-nitrophenyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)sulfonylacetate?
The canonical SMILES for methyl 2-(4-nitrophenyl)sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)sulfonylacetate?
The InChIKey is GFTPIODGXLOSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6S/c1-16-9(11)6-17(14,15)8-4-2-7(3-5-8)10(12)13/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(4-nitrophenyl)sulfonylacetate?
methyl 2-(4-nitrophenyl)sulfonylacetate has a molecular weight of 259.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)sulfonylacetate is sourced from PubChem (CID 14931215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).