ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate

C10H10FNO4S — CID 13499024

IUPACethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
SMILESCCOC(=O)C(F)(Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4S/c1-2-16-9(13)10(11,12(14)15)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyUIOKMOVQPBEZGU-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.24
Rot. Bonds5

About ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate

ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate (PubChem CID 13499024) has the molecular formula C10H10FNO4S and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
PubChem CID13499024
Molecular FormulaC10H10FNO4S
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Nameethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
SMILESCCOC(=O)C(F)(Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4S/c1-2-16-9(13)10(11,12(14)15)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyUIOKMOVQPBEZGU-UHFFFAOYSA-N
XLogP2.24
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
methyl 2-nitro-2-phenylsulfanylpropanoate
CID 102232741
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate
CID 132821476
CID 177423158
CID 177423158
ethyl (2R,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470234
ethyl (2S,3S)-4-acetyloxy-3-hydroxy-2-methyl-2-phenylsulfanylbutanoate
CID 125470237
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate (CID 13499024) is ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate is CCOC(=O)C(F)(Sc1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate?
The InChIKey is UIOKMOVQPBEZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4S/c1-2-16-9(13)10(11,12(14)15)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate?
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate has a molecular weight of 259.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate is sourced from PubChem (CID 13499024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).