ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate

C17H19F3O3S — CID 54679010

IUPACethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate
SMILESCCC/C(O)=C(C(=O)OCC)/C(=C\Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O3S/c1-3-8-14(21)15(16(22)23-4-2)13(17(18,19)20)11-24-12-9-6-5-7-10-12/h5-7,9-11,21H,3-4,8H2,1-2H3/b13-11+,15-14+
InChIKeyAZRSCPWJRLYDTH-VVOKNZMXSA-N
MW360.40 g/mol
LogP5.40
Rot. Bonds7

About ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate

ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate (PubChem CID 54679010) has the molecular formula C17H19F3O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate
PubChem CID54679010
Molecular FormulaC17H19F3O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Nameethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate
SMILESCCC/C(O)=C(C(=O)OCC)/C(=C\Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H19F3O3S/c1-3-8-14(21)15(16(22)23-4-2)13(17(18,19)20)11-24-12-9-6-5-7-10-12/h5-7,9-11,21H,3-4,8H2,1-2H3/b13-11+,15-14+
InChIKeyAZRSCPWJRLYDTH-VVOKNZMXSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate (CID 54679010) is ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate is CCC/C(O)=C(C(=O)OCC)/C(=C\Sc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate?
The InChIKey is AZRSCPWJRLYDTH-VVOKNZMXSA-N. The full InChI is InChI=1S/C17H19F3O3S/c1-3-8-14(21)15(16(22)23-4-2)13(17(18,19)20)11-24-12-9-6-5-7-10-12/h5-7,9-11,21H,3-4,8H2,1-2H3/b13-11+,15-14+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate?
ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate has a molecular weight of 360.40 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]hex-2-enoate is sourced from PubChem (CID 54679010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).