ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate

C12H13NO8S — CID 10687930

IUPACethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO8S/c1-3-20-12(15)11(14)8(2)21-22(18,19)10-6-4-9(5-7-10)13(16)17/h4-8H,3H2,1-2H3
InChIKeySCUSOFROJNNUGR-UHFFFAOYSA-N
MW331.30 g/mol
LogP0.82
Rot. Bonds7

About ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate

ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate (PubChem CID 10687930) has the molecular formula C12H13NO8S and a molecular weight of 331.30 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
PubChem CID10687930
Molecular FormulaC12H13NO8S
Molecular Weight331.30 g/mol
Exact Mass331.04
IUPAC Nameethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO8S/c1-3-20-12(15)11(14)8(2)21-22(18,19)10-6-4-9(5-7-10)13(16)17/h4-8H,3H2,1-2H3
InChIKeySCUSOFROJNNUGR-UHFFFAOYSA-N
XLogP0.82
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
CID 10643073
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate
CID 10318975
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate?
The IUPAC name of ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate (CID 10687930) is ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate is CCOC(=O)C(=O)C(C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate?
The InChIKey is SCUSOFROJNNUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO8S/c1-3-20-12(15)11(14)8(2)21-22(18,19)10-6-4-9(5-7-10)13(16)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate?
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate has a molecular weight of 331.30 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate is sourced from PubChem (CID 10687930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).