ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate

C17H16N2O8S — CID 134835548

IUPACethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O8S/c1-2-27-17(20)11-16(28(25,26)13-6-4-3-5-7-13)14-9-8-12(18(21)22)10-15(14)19(23)24/h3-10,16H,2,11H2,1H3
InChIKeySKVKPPQLOKIDSZ-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.97
Rot. Bonds8

About ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate

ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate (PubChem CID 134835548) has the molecular formula C17H16N2O8S and a molecular weight of 408.39 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
PubChem CID134835548
Molecular FormulaC17H16N2O8S
Molecular Weight408.39 g/mol
Exact Mass408.06
IUPAC Nameethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O8S/c1-2-27-17(20)11-16(28(25,26)13-6-4-3-5-7-13)14-9-8-12(18(21)22)10-15(14)19(23)24/h3-10,16H,2,11H2,1H3
InChIKeySKVKPPQLOKIDSZ-UHFFFAOYSA-N
XLogP2.97
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene
CID 3334930
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate (CID 134835548) is ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate is CCOC(=O)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate?
The InChIKey is SKVKPPQLOKIDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8S/c1-2-27-17(20)11-16(28(25,26)13-6-4-3-5-7-13)14-9-8-12(18(21)22)10-15(14)19(23)24/h3-10,16H,2,11H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate?
ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate has a molecular weight of 408.39 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate is sourced from PubChem (CID 134835548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).