dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate

C28H24F3NO6S — CID 166444377

IUPACdibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
SMILESO=C(/C=C(\C=C\C(=O)OCc1ccccc1)Cc1ccccc1NS(=O)(=O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C28H24F3NO6S/c29-28(30,31)39(35,36)32-25-14-8-7-13-24(25)17-23(18-27(34)38-20-22-11-5-2-6-12-22)15-16-26(33)37-19-21-9-3-1-4-10-21/h1-16,18,32H,17,19-20H2/b16-15+,23-18+
InChIKeyZCWOGKOQBMVSSI-ZQQFMRGOSA-N
MW559.56 g/mol
LogP5.46
Rot. Bonds11

About dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate

dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate (PubChem CID 166444377) has the molecular formula C28H24F3NO6S and a molecular weight of 559.56 g/mol. Its IUPAC name is dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate.

Molecular Properties

Compound Namedibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
PubChem CID166444377
Molecular FormulaC28H24F3NO6S
Molecular Weight559.56 g/mol
Exact Mass559.13
IUPAC Namedibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
SMILESO=C(/C=C(\C=C\C(=O)OCc1ccccc1)Cc1ccccc1NS(=O)(=O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C28H24F3NO6S/c29-28(30,31)39(35,36)32-25-14-8-7-13-24(25)17-23(18-27(34)38-20-22-11-5-2-6-12-22)15-16-26(33)37-19-21-9-3-1-4-10-21/h1-16,18,32H,17,19-20H2/b16-15+,23-18+
InChIKeyZCWOGKOQBMVSSI-ZQQFMRGOSA-N
XLogP5.46
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The IUPAC name of dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate (CID 166444377) is dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate.
What is the SMILES notation for dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The canonical SMILES for dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate is O=C(/C=C(\C=C\C(=O)OCc1ccccc1)Cc1ccccc1NS(=O)(=O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The InChIKey is ZCWOGKOQBMVSSI-ZQQFMRGOSA-N. The full InChI is InChI=1S/C28H24F3NO6S/c29-28(30,31)39(35,36)32-25-14-8-7-13-24(25)17-23(18-27(34)38-20-22-11-5-2-6-12-22)15-16-26(33)37-19-21-9-3-1-4-10-21/h1-16,18,32H,17,19-20H2/b16-15+,23-18+.
What are the key properties of dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate has a molecular weight of 559.56 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate is sourced from PubChem (CID 166444377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).