ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate

C11H8F3N3O10S — CID 11059081

IUPACethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate
SMILESCCOC(=O)C(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H8F3N3O10S/c1-2-27-10(18)9(28(25,26)11(12,13)14)8-6(16(21)22)3-5(15(19)20)4-7(8)17(23)24/h3-4,9H,2H2,1H3
InChIKeyPYLBMIVDBJCCAK-UHFFFAOYSA-N
MW431.26 g/mol
LogP1.95
Rot. Bonds7

About ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate

ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate (PubChem CID 11059081) has the molecular formula C11H8F3N3O10S and a molecular weight of 431.26 g/mol. Its IUPAC name is ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate
PubChem CID11059081
Molecular FormulaC11H8F3N3O10S
Molecular Weight431.26 g/mol
Exact Mass430.99
IUPAC Nameethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate
SMILESCCOC(=O)C(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H8F3N3O10S/c1-2-27-10(18)9(28(25,26)11(12,13)14)8-6(16(21)22)3-5(15(19)20)4-7(8)17(23)24/h3-4,9H,2H2,1H3
InChIKeyPYLBMIVDBJCCAK-UHFFFAOYSA-N
XLogP1.95
TPSA189.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
[2,2,3,3-tetrafluoro-1-(2-methyl-4,6-dinitrophenyl)propyl] hydrogen carbonate
CID 88826610
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate
CID 101159127
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
CID 14304763
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate?
The IUPAC name of ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate (CID 11059081) is ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate?
The canonical SMILES for ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate is CCOC(=O)C(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate?
The InChIKey is PYLBMIVDBJCCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O10S/c1-2-27-10(18)9(28(25,26)11(12,13)14)8-6(16(21)22)3-5(15(19)20)4-7(8)17(23)24/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate?
ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate has a molecular weight of 431.26 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate is sourced from PubChem (CID 11059081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).