[(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene

C13H15F3O3S — CID 134932119

IUPAC[(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene
SMILESCCO/C(CS(=O)(=O)C(F)(F)F)=C(/C)c1ccccc1
InChIInChI=1S/C13H15F3O3S/c1-3-19-12(9-20(17,18)13(14,15)16)10(2)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b12-10-
InChIKeyFVTDBOLVIHOMPJ-BENRWUELSA-N
MW308.32 g/mol
LogP3.39
Rot. Bonds5

About [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene

[(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene (PubChem CID 134932119) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene.

Molecular Properties

Compound Name[(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene
PubChem CID134932119
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name[(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene
SMILESCCO/C(CS(=O)(=O)C(F)(F)F)=C(/C)c1ccccc1
InChIInChI=1S/C13H15F3O3S/c1-3-19-12(9-20(17,18)13(14,15)16)10(2)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b12-10-
InChIKeyFVTDBOLVIHOMPJ-BENRWUELSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-3-(2-phenylethylsulfonyl)propan-2-one
CID 76313036
Ethyl phenylmethanesulfonate
CID 21946613
1,1,1-Trifluoro-3-(2-phenylethylsulfonyl)propane-2,2-diol
CID 76312474
[(Z)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 3003900
2-[1-(2,4-Difluorophenyl)propylsulfonyl]ethanol
CID 71857019
2-[1-(4-Fluorophenyl)propylsulfonyl]ethanol
CID 71857027
2-(Difluoromethylsulfonyl)ethylbenzene
CID 155534948
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
4-(Trifluoromethylsulfonyl)buta-2,3-dien-2-ylbenzene
CID 12102499
Ethyl fluoro-(4-methylphenyl)methanesulfonate
CID 14150178
[(E)-3-phenylprop-1-enyl] trifluoromethanesulfonate
CID 14569068
1-Fluoro 2-toluenesulphonyloxyethane
CID 87064118

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene?
The IUPAC name of [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene (CID 134932119) is [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene.
What is the SMILES notation for [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene?
The canonical SMILES for [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene is CCO/C(CS(=O)(=O)C(F)(F)F)=C(/C)c1ccccc1.
What is the InChIKey of [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene?
The InChIKey is FVTDBOLVIHOMPJ-BENRWUELSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-3-19-12(9-20(17,18)13(14,15)16)10(2)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b12-10-.
What are the key properties of [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene?
[(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene has a molecular weight of 308.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene is sourced from PubChem (CID 134932119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).