ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate

C11H10F3NO4S — CID 2916371

IUPACethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO4S/c1-2-19-10(16)6-20-9-4-3-7(11(12,13)14)5-8(9)15(17)18/h3-5H,2,6H2,1H3
InChIKeyNOTADAJQMSNHKJ-UHFFFAOYSA-N
MW309.27 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate

ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 2916371) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID2916371
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Nameethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO4S/c1-2-19-10(16)6-20-9-4-3-7(11(12,13)14)5-8(9)15(17)18/h3-5H,2,6H2,1H3
InChIKeyNOTADAJQMSNHKJ-UHFFFAOYSA-N
XLogP3.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 1194476
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 2916371) is ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is NOTADAJQMSNHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c1-2-19-10(16)6-20-9-4-3-7(11(12,13)14)5-8(9)15(17)18/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 309.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 2916371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).