methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate

C11H9F3O4S — CID 106435841

IUPACmethyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3O4S/c1-18-10(15)6-7-19(16,17)9-5-3-2-4-8(9)11(12,13)14/h2-7H,1H3/b7-6+
InChIKeyGAMVHLUKKLRWRT-VOTSOKGWSA-N
MW294.25 g/mol
LogP2.17
Rot. Bonds3

About methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate

methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate (PubChem CID 106435841) has the molecular formula C11H9F3O4S and a molecular weight of 294.25 g/mol. Its IUPAC name is methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate
PubChem CID106435841
Molecular FormulaC11H9F3O4S
Molecular Weight294.25 g/mol
Exact Mass294.02
IUPAC Namemethyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3O4S/c1-18-10(15)6-7-19(16,17)9-5-3-2-4-8(9)11(12,13)14/h2-7H,1H3/b7-6+
InChIKeyGAMVHLUKKLRWRT-VOTSOKGWSA-N
XLogP2.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-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

methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 70266243
methyl (Z)-3-[4-[[2-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 97359671
methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate
CID 68542653
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070
methyl 2-(trifluoromethyl)benzoate
CID 2775578
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
tert-butyl 4-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]but-2-enoate
CID 91376884
N-(2,4-dimethoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 26979627
2-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 104936834
ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 106584509
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate (CID 106435841) is methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate is COC(=O)/C=C/S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate?
The InChIKey is GAMVHLUKKLRWRT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9F3O4S/c1-18-10(15)6-7-19(16,17)9-5-3-2-4-8(9)11(12,13)14/h2-7H,1H3/b7-6+.
What are the key properties of methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate?
methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate has a molecular weight of 294.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(trifluoromethyl)phenyl]sulfonylprop-2-enoate is sourced from PubChem (CID 106435841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).