ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate

C15H19F3O5S2 — CID 12717293

IUPACethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate
SMILESC=CCS(CC(=O)OCC)(Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H19F3O5S2/c1-3-10-24(12-14(19)22-4-2,11-13-8-6-5-7-9-13)23-25(20,21)15(16,17)18/h3,5-9H,1,4,10-12H2,2H3
InChIKeyAAUWVHWHPPYBTG-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.52
Rot. Bonds9

About ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate

ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate (PubChem CID 12717293) has the molecular formula C15H19F3O5S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate
PubChem CID12717293
Molecular FormulaC15H19F3O5S2
Molecular Weight400.44 g/mol
Exact Mass400.06
IUPAC Nameethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate
SMILESC=CCS(CC(=O)OCC)(Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H19F3O5S2/c1-3-10-24(12-14(19)22-4-2,11-13-8-6-5-7-9-13)23-25(20,21)15(16,17)18/h3,5-9H,1,4,10-12H2,2H3
InChIKeyAAUWVHWHPPYBTG-UHFFFAOYSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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2,3-Bis(sulfanyl)propyl 2-benzylsulfanylacetate
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(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
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Acetic acid, 2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]-
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ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate
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[Benzyl-methyl-(methylsulfanylmethyl)-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 12546959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate?
The IUPAC name of ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate (CID 12717293) is ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate?
The canonical SMILES for ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate is C=CCS(CC(=O)OCC)(Cc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate?
The InChIKey is AAUWVHWHPPYBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O5S2/c1-3-10-24(12-14(19)22-4-2,11-13-8-6-5-7-9-13)23-25(20,21)15(16,17)18/h3,5-9H,1,4,10-12H2,2H3.
What are the key properties of ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate?
ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate has a molecular weight of 400.44 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]acetate is sourced from PubChem (CID 12717293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).