ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate

C11H13NO6S — CID 18683740

IUPACethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate
SMILESCCOC(=O)C([N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO6S/c1-3-18-11(13)10(12(14)15)19(16,17)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyJLHVABFFMWVJGA-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.93
Rot. Bonds5

About ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate

ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate (PubChem CID 18683740) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate
PubChem CID18683740
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate
SMILESCCOC(=O)C([N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO6S/c1-3-18-11(13)10(12(14)15)19(16,17)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyJLHVABFFMWVJGA-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
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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Related Compounds

1-Ethoxycarbonyl-1-tosylmethyl isocyanide
CID 53407215
Ethyl 2-nitro-2-phenylsulfanylacetate
CID 13499021
ethyl N-p-toluenesulfonyl-N-methoxyaminoacetate
CID 129813023
p-Toluenesulfonylmethyl isocyanoacetate
CID 129861779
1-Methyl-4-[(1-nitropropyl)sulfonyl]benzene
CID 284484
Ethyl 4-(benzenesulfonyl)-2-nitrobutanoate
CID 101485722
[1-(4-Methylphenyl)sulfanyl-4-nitropentan-3-yl] acetate
CID 10891823
1-Methyl-4-[(1-nitroethyl)sulfonyl]benzene
CID 12512634
2-(4-Ethenylphenyl)sulfonyl-2-nitroacetic acid
CID 20659349
2-(4-Butan-2-ylphenyl)sulfonyl-2-nitroacetic acid
CID 23382718
2-Nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid
CID 58962100
1-Ethenyl-4-(1-nitroethylsulfonyl)benzene
CID 59550036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate (CID 18683740) is ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate is CCOC(=O)C([N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate?
The InChIKey is JLHVABFFMWVJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-3-18-11(13)10(12(14)15)19(16,17)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate?
ethyl 2-(4-methylphenyl)sulfonyl-2-nitroacetate has a molecular weight of 287.29 g/mol, XLogP of 0.93, 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)sulfonyl-2-nitroacetate is sourced from PubChem (CID 18683740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).