ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate

C16H19F3O6S — CID 139576356

IUPACethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OC(/C=C/OS(=O)(=O)C(F)(F)F)CC
InChIInChI=1S/C16H19F3O6S/c1-3-13(9-10-24-26(21,22)16(17,18)19)25-14-8-6-5-7-12(14)11-15(20)23-4-2/h5-10,13H,3-4,11H2,1-2H3/b10-9+
InChIKeyWVDNVFWHHNXWHH-MDZDMXLPSA-N
MW396.38 g/mol
LogP3.33
Rot. Bonds9

About ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate

ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate (PubChem CID 139576356) has the molecular formula C16H19F3O6S and a molecular weight of 396.38 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate
PubChem CID139576356
Molecular FormulaC16H19F3O6S
Molecular Weight396.38 g/mol
Exact Mass396.09
IUPAC Nameethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OC(/C=C/OS(=O)(=O)C(F)(F)F)CC
InChIInChI=1S/C16H19F3O6S/c1-3-13(9-10-24-26(21,22)16(17,18)19)25-14-8-6-5-7-12(14)11-15(20)23-4-2/h5-10,13H,3-4,11H2,1-2H3/b10-9+
InChIKeyWVDNVFWHHNXWHH-MDZDMXLPSA-N
XLogP3.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(E)-1-bromopent-1-en-3-yl]oxy-5-fluorophenyl]acetate
CID 139576282
ethyl 2-(2-butan-2-yloxyphenyl)acetate
CID 152870971
[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate
CID 166437908
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
ethyl 2-[2-(2-methylbut-3-en-2-yloxy)phenyl]acetate
CID 139576190
ethyl 2-[2-[(E)-4-bromopent-3-en-2-yl]oxyphenyl]acetate
CID 166942836
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[2-[(3S)-2,3-dimethylpentan-3-yl]oxyphenyl]acetate
CID 166942858
ethyl 2-[2-formyl-3-(trifluoromethoxy)phenyl]acetate
CID 170998207
ethyl 2-[2-chloro-3-(difluoromethoxy)phenyl]acetate
CID 171028407
ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate
CID 102093047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate (CID 139576356) is ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate is CCOC(=O)Cc1ccccc1OC(/C=C/OS(=O)(=O)C(F)(F)F)CC.
What is the InChIKey of ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate?
The InChIKey is WVDNVFWHHNXWHH-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H19F3O6S/c1-3-13(9-10-24-26(21,22)16(17,18)19)25-14-8-6-5-7-12(14)11-15(20)23-4-2/h5-10,13H,3-4,11H2,1-2H3/b10-9+.
What are the key properties of ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate?
ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate has a molecular weight of 396.38 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-1-(trifluoromethylsulfonyloxy)pent-1-en-3-yl]oxyphenyl]acetate is sourced from PubChem (CID 139576356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).