[3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate

C14H15F3O4S — CID 54360418

IUPAC[3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O4S/c1-10(7-8-21-11(2)18)9-22(19,20)13-5-3-12(4-6-13)14(15,16)17/h3-7H,8-9H2,1-2H3
InChIKeyUMCKFAHFORKJTL-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.99
Rot. Bonds5

About [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate

[3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate (PubChem CID 54360418) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate.

Molecular Properties

Compound Name[3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate
PubChem CID54360418
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name[3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O4S/c1-10(7-8-21-11(2)18)9-22(19,20)13-5-3-12(4-6-13)14(15,16)17/h3-7H,8-9H2,1-2H3
InChIKeyUMCKFAHFORKJTL-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate?
The IUPAC name of [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate (CID 54360418) is [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate.
What is the SMILES notation for [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate?
The canonical SMILES for [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate is CC(=O)OCC=C(C)CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate?
The InChIKey is UMCKFAHFORKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-10(7-8-21-11(2)18)9-22(19,20)13-5-3-12(4-6-13)14(15,16)17/h3-7H,8-9H2,1-2H3.
What are the key properties of [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate?
[3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate has a molecular weight of 336.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbut-2-enyl] acetate is sourced from PubChem (CID 54360418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).