ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate

C14H13F3O4S — CID 10830533

IUPACethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3O4S/c1-2-21-13(18)12(22(19,20)14(15,16)17)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+
InChIKeyRKJBWBVIUBAPOP-LWGDNYCUSA-N
MW334.31 g/mol
LogP3.08
Rot. Bonds5

About ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate

ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate (PubChem CID 10830533) has the molecular formula C14H13F3O4S and a molecular weight of 334.31 g/mol. Its IUPAC name is ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate
PubChem CID10830533
Molecular FormulaC14H13F3O4S
Molecular Weight334.31 g/mol
Exact Mass334.05
IUPAC Nameethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3O4S/c1-2-21-13(18)12(22(19,20)14(15,16)17)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+
InChIKeyRKJBWBVIUBAPOP-LWGDNYCUSA-N
XLogP3.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10900854
2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, ethyl ester
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ethyl (2Z)-3-trifluoromethyl-3-phenylprop-2-enoate
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ethyl (Z)-2-fluoro-3-(4-fluorophenyl)prop-2-enoate
CID 5376018
[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 5384885
Ethyl (Z)-2-fluoro-3-phenylacrylate
CID 5375360
Ethyl (2Z)-3-(4-(trifluoromethyl)phenyl)-2-propenoate
CID 134862459
(E)-Methyl 3-(3-(chlorosulfonyl)phenyl)acrylate
CID 20780479
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
2-Butenoic acid, 4,4,4-trifluoro-3-phenyl-, ethyl ester
CID 54315016
ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate
CID 10901662
ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate
CID 11096131

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate (CID 10830533) is ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate is CCOC(=O)/C(=C\C=C\c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate?
The InChIKey is RKJBWBVIUBAPOP-LWGDNYCUSA-N. The full InChI is InChI=1S/C14H13F3O4S/c1-2-21-13(18)12(22(19,20)14(15,16)17)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+.
What are the key properties of ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate?
ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate has a molecular weight of 334.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate is sourced from PubChem (CID 10830533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).