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

C16H16F3NO6S — CID 166444380

IUPACdimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
SMILESCOC(=O)/C=C(\C=C\C(=O)OC)Cc1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F3NO6S/c1-25-14(21)8-7-11(10-15(22)26-2)9-12-5-3-4-6-13(12)20-27(23,24)16(17,18)19/h3-8,10,20H,9H2,1-2H3/b8-7+,11-10+
InChIKeyZRMBBUHVZZHUAK-ZDVGBALWSA-N
MW407.37 g/mol
LogP2.32
Rot. Bonds7

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

dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate (PubChem CID 166444380) has the molecular formula C16H16F3NO6S and a molecular weight of 407.37 g/mol. Its IUPAC name is dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
PubChem CID166444380
Molecular FormulaC16H16F3NO6S
Molecular Weight407.37 g/mol
Exact Mass407.07
IUPAC Namedimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
SMILESCOC(=O)/C=C(\C=C\C(=O)OC)Cc1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F3NO6S/c1-25-14(21)8-7-11(10-15(22)26-2)9-12-5-3-4-6-13(12)20-27(23,24)16(17,18)19/h3-8,10,20H,9H2,1-2H3/b8-7+,11-10+
InChIKeyZRMBBUHVZZHUAK-ZDVGBALWSA-N
XLogP2.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.32
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'}

Analyze dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[5-fluoro-2-(phenylsulfamoyl)phenyl]prop-2-enoate
CID 25011437
butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
CID 139225007
ethyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
CID 122533927
Methyl 3-(2-aminophenyl)prop-2-enoate
CID 53439609
methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
CID 155933706
ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
CID 155933717
[2-[(2E)-5-methoxy-2-(2-methoxy-2-oxoethylidene)-5-oxopentyl]phenyl]-(trifluoromethylsulfonyl)azanide;palladium(2+)
CID 166444196
dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
CID 166444376
dibenzyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
CID 166444377
dimethyl (2Z,4E)-3-[[3-ethyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
CID 166444379
methyl (2E,4Z)-4-[2-(methanesulfonamido)phenyl]-5-methylnona-2,4-dienoate
CID 134956910
Methyl 3-(2-aminophenyl)acrylate
CID 11240788

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The IUPAC name of dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate (CID 166444380) is dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate is COC(=O)/C=C(\C=C\C(=O)OC)Cc1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The InChIKey is ZRMBBUHVZZHUAK-ZDVGBALWSA-N. The full InChI is InChI=1S/C16H16F3NO6S/c1-25-14(21)8-7-11(10-15(22)26-2)9-12-5-3-4-6-13(12)20-27(23,24)16(17,18)19/h3-8,10,20H,9H2,1-2H3/b8-7+,11-10+.
What are the key properties of dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate has a molecular weight of 407.37 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,4E)-3-[[2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate is sourced from PubChem (CID 166444380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).