ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate

C12H12F3NO4S — CID 155933717

IUPACethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-2-20-11(17)8-7-9-5-3-4-6-10(9)16-21(18,19)12(13,14)15/h3-8,16H,2H2,1H3/b8-7+
InChIKeyNYWNOEQULXEMQR-BQYQJAHWSA-N
MW323.29 g/mol
LogP2.52
Rot. Bonds5

About ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate

ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate (PubChem CID 155933717) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
PubChem CID155933717
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Nameethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-2-20-11(17)8-7-9-5-3-4-6-10(9)16-21(18,19)12(13,14)15/h3-8,16H,2H2,1H3/b8-7+
InChIKeyNYWNOEQULXEMQR-BQYQJAHWSA-N
XLogP2.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-aminocinnamate
CID 736317
Ethyl 3-(4-aminophenyl)acrylate
CID 97826
butyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
CID 139225007
Ethyl 3-(3-aminophenyl)acrylate
CID 5355747
methyl (E)-3-(2-amino-3-fluorophenyl)acrylate
CID 12134038
(E)-Ethyl 3-(2-amino-5-(trifluoromethyl)phenyl)acrylate
CID 86649426
ethyl (E)-3-(2-amino-5-fluorophenyl)prop-2-enoate
CID 122533927
Ethyl 3-(2-aminophenyl)acrylate
CID 5984553
Methyl 3-(2-aminophenyl)prop-2-enoate
CID 53439609
methyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate
CID 155933706
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate (CID 155933717) is ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate?
The InChIKey is NYWNOEQULXEMQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-2-20-11(17)8-7-9-5-3-4-6-10(9)16-21(18,19)12(13,14)15/h3-8,16H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate has a molecular weight of 323.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(trifluoromethylsulfonylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 155933717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).