2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate

C19H14F6O4S — CID 11430888

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6O4S/c20-18(21,22)14-10-15(19(23,24)25)12-16(11-14)30(27,28)9-8-29-17(26)7-6-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2/b7-6+
InChIKeyWVJRZSILBGVLKQ-VOTSOKGWSA-N
MW452.37 g/mol
LogP4.75
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate

2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate (PubChem CID 11430888) has the molecular formula C19H14F6O4S and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate
PubChem CID11430888
Molecular FormulaC19H14F6O4S
Molecular Weight452.37 g/mol
Exact Mass452.05
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6O4S/c20-18(21,22)14-10-15(19(23,24)25)12-16(11-14)30(27,28)9-8-29-17(26)7-6-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2/b7-6+
InChIKeyWVJRZSILBGVLKQ-VOTSOKGWSA-N
XLogP4.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate 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

ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
Methyl 2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
CID 162414930
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate
CID 10577438
2-[3-(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate
CID 21583020
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl butanoate
CID 21583026
ethyl (2E,4E)-5-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)penta-2,4-dienoate
CID 21599856
Benzyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylacetate
CID 12038334
Ethyl E4-(trifluoromethanesulfonyl)-2,3-bis(trifluoromethyl)cinnamate
CID 22498556
1-(p-Trifluoromethylphenylsulfonyl)-2-methyl-4-acetoxy-but-2-ene
CID 54360418
[(E)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate
CID 68128923
Ethyl 3-[2,3-bis(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 73989536

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate (CID 11430888) is 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate?
The InChIKey is WVJRZSILBGVLKQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14F6O4S/c20-18(21,22)14-10-15(19(23,24)25)12-16(11-14)30(27,28)9-8-29-17(26)7-6-13-4-2-1-3-5-13/h1-7,10-12H,8-9H2/b7-6+.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate?
2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate has a molecular weight of 452.37 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 11430888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).