ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate

C16H13F3O7S — CID 134932424

IUPACethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1Cc1ccccc1
InChIInChI=1S/C16H13F3O7S/c1-2-24-13(20)9-12-11(8-10-6-4-3-5-7-10)14(15(21)25-12)26-27(22,23)16(17,18)19/h3-7,9H,2,8H2,1H3/b12-9-
InChIKeyAPCMCBKHUSCRCO-XFXZXTDPSA-N
MW406.33 g/mol
LogP2.35
Rot. Bonds6

About ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate

ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (PubChem CID 134932424) has the molecular formula C16H13F3O7S and a molecular weight of 406.33 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
PubChem CID134932424
Molecular FormulaC16H13F3O7S
Molecular Weight406.33 g/mol
Exact Mass406.03
IUPAC Nameethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1Cc1ccccc1
InChIInChI=1S/C16H13F3O7S/c1-2-24-13(20)9-12-11(8-10-6-4-3-5-7-10)14(15(21)25-12)26-27(22,23)16(17,18)19/h3-7,9H,2,8H2,1H3/b12-9-
InChIKeyAPCMCBKHUSCRCO-XFXZXTDPSA-N
XLogP2.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate (CID 134932424) is ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is CCOC(=O)/C=C1\OC(=O)C(OS(=O)(=O)C(F)(F)F)=C1Cc1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
The InChIKey is APCMCBKHUSCRCO-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H13F3O7S/c1-2-24-13(20)9-12-11(8-10-6-4-3-5-7-10)14(15(21)25-12)26-27(22,23)16(17,18)19/h3-7,9H,2,8H2,1H3/b12-9-.
What are the key properties of ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate?
ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate has a molecular weight of 406.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-benzyl-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]acetate is sourced from PubChem (CID 134932424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).