ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate

C18H17F6NO4S — CID 11431022

IUPACethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate
SMILESC=CCC(C#N)(CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C18H17F6NO4S/c1-3-5-16(11-25,15(26)29-4-2)6-7-30(27,28)14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h3,8-10H,1,4-7H2,2H3
InChIKeyIQFZHDOPMINKSU-UHFFFAOYSA-N
MW457.39 g/mol
LogP4.54
Rot. Bonds8

About ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate

ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate (PubChem CID 11431022) has the molecular formula C18H17F6NO4S and a molecular weight of 457.39 g/mol. Its IUPAC name is ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate
PubChem CID11431022
Molecular FormulaC18H17F6NO4S
Molecular Weight457.39 g/mol
Exact Mass457.08
IUPAC Nameethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate
SMILESC=CCC(C#N)(CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC
InChIInChI=1S/C18H17F6NO4S/c1-3-5-16(11-25,15(26)29-4-2)6-7-30(27,28)14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h3,8-10H,1,4-7H2,2H3
InChIKeyIQFZHDOPMINKSU-UHFFFAOYSA-N
XLogP4.54
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate?
The IUPAC name of ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate (CID 11431022) is ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate.
What is the SMILES notation for ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate?
The canonical SMILES for ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate is C=CCC(C#N)(CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate?
The InChIKey is IQFZHDOPMINKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO4S/c1-3-5-16(11-25,15(26)29-4-2)6-7-30(27,28)14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h3,8-10H,1,4-7H2,2H3.
What are the key properties of ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate?
ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate has a molecular weight of 457.39 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate is sourced from PubChem (CID 11431022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).