2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate

C12H14N2O8S — CID 3549748

IUPAC2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
SMILESCCOCCOC(=O)CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O8S/c1-2-21-5-6-22-12(15)8-23(20)11-4-3-9(13(16)17)7-10(11)14(18)19/h3-4,7H,2,5-6,8H2,1H3
InChIKeyHCWIJIHDOZVCDM-UHFFFAOYSA-N
MW346.32 g/mol
LogP1.19
Rot. Bonds9

About 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate

2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate (PubChem CID 3549748) has the molecular formula C12H14N2O8S and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate.

Molecular Properties

Compound Name2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
PubChem CID3549748
Molecular FormulaC12H14N2O8S
Molecular Weight346.32 g/mol
Exact Mass346.05
IUPAC Name2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
SMILESCCOCCOC(=O)CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O8S/c1-2-21-5-6-22-12(15)8-23(20)11-4-3-9(13(16)17)7-10(11)14(18)19/h3-4,7H,2,5-6,8H2,1H3
InChIKeyHCWIJIHDOZVCDM-UHFFFAOYSA-N
XLogP1.19
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261832
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553905
quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261830
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
ethyl 2-[4-[4-(4-bromophenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760383
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate?
The IUPAC name of 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate (CID 3549748) is 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate.
What is the SMILES notation for 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate?
The canonical SMILES for 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate is CCOCCOC(=O)CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate?
The InChIKey is HCWIJIHDOZVCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8S/c1-2-21-5-6-22-12(15)8-23(20)11-4-3-9(13(16)17)7-10(11)14(18)19/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate?
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate has a molecular weight of 346.32 g/mol, XLogP of 1.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate is sourced from PubChem (CID 3549748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).