ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate

C11H12F3IN2O5S — CID 162570557

IUPACethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
SMILESCCOC(=O)C(=NN)I(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H12F3IN2O5S/c1-2-21-10(18)9(17-16)15(8-6-4-3-5-7-8)22-23(19,20)11(12,13)14/h3-7H,2,16H2,1H3
InChIKeyFTYKXGVPWQWKIT-UHFFFAOYSA-N
MW468.19 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate

ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate (PubChem CID 162570557) has the molecular formula C11H12F3IN2O5S and a molecular weight of 468.19 g/mol. Its IUPAC name is ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate.

Molecular Properties

Compound Nameethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
PubChem CID162570557
Molecular FormulaC11H12F3IN2O5S
Molecular Weight468.19 g/mol
Exact Mass467.95
IUPAC Nameethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
SMILESCCOC(=O)C(=NN)I(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H12F3IN2O5S/c1-2-21-10(18)9(17-16)15(8-6-4-3-5-7-8)22-23(19,20)11(12,13)14/h3-7H,2,16H2,1H3
InChIKeyFTYKXGVPWQWKIT-UHFFFAOYSA-N
XLogP1.98
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735
ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
CID 134935152
[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134875245
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134929766
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 14764337
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl 2-oxo-2-phenylacetate
CID 15349
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate?
The IUPAC name of ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate (CID 162570557) is ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate.
What is the SMILES notation for ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate?
The canonical SMILES for ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate is CCOC(=O)C(=NN)I(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate?
The InChIKey is FTYKXGVPWQWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IN2O5S/c1-2-21-10(18)9(17-16)15(8-6-4-3-5-7-8)22-23(19,20)11(12,13)14/h3-7H,2,16H2,1H3.
What are the key properties of ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate?
ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate has a molecular weight of 468.19 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate is sourced from PubChem (CID 162570557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).