methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate

C16H12F6O2S — CID 126961898

IUPACmethyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
SMILESC=C=CC(/C=C/c1ccc(C(F)(F)F)cc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C16H12F6O2S/c1-3-9-14(13(23)24-2,25-16(20,21)22)10-8-11-4-6-12(7-5-11)15(17,18)19/h4-10H,1H2,2H3/b10-8+
InChIKeyXJBXQPOQBDYYHW-CSKARUKUSA-N
MW382.33 g/mol
LogP5.22
Rot. Bonds5

About methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate

methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate (PubChem CID 126961898) has the molecular formula C16H12F6O2S and a molecular weight of 382.33 g/mol. Its IUPAC name is methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
PubChem CID126961898
Molecular FormulaC16H12F6O2S
Molecular Weight382.33 g/mol
Exact Mass382.05
IUPAC Namemethyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
SMILESC=C=CC(/C=C/c1ccc(C(F)(F)F)cc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C16H12F6O2S/c1-3-9-14(13(23)24-2,25-16(20,21)22)10-8-11-4-6-12(7-5-11)15(17,18)19/h4-10H,1H2,2H3/b10-8+
InChIKeyXJBXQPOQBDYYHW-CSKARUKUSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The IUPAC name of methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate (CID 126961898) is methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate.
What is the SMILES notation for methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The canonical SMILES for methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate is C=C=CC(/C=C/c1ccc(C(F)(F)F)cc1)(SC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The InChIKey is XJBXQPOQBDYYHW-CSKARUKUSA-N. The full InChI is InChI=1S/C16H12F6O2S/c1-3-9-14(13(23)24-2,25-16(20,21)22)10-8-11-4-6-12(7-5-11)15(17,18)19/h4-10H,1H2,2H3/b10-8+.
What are the key properties of methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate has a molecular weight of 382.33 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate is sourced from PubChem (CID 126961898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).