1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene

C12H15FO3S — CID 101190137

IUPAC1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene
SMILESCCOC/C=C(\F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15FO3S/c1-3-16-9-8-12(13)17(14,15)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3/b12-8+
InChIKeyZLIUJTPNBVNBSE-XYOKQWHBSA-N
MW258.31 g/mol
LogP2.62
Rot. Bonds5

About 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene

1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 101190137) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene
PubChem CID101190137
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene
SMILESCCOC/C=C(\F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15FO3S/c1-3-16-9-8-12(13)17(14,15)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3/b12-8+
InChIKeyZLIUJTPNBVNBSE-XYOKQWHBSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene 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 p-methylbenzenesulfonate
CID 6638
Propyl p-toluenesulfonate
CID 69035
p-Tolyl methyl sulfone
CID 18521
Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017
Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 71462616
2,2,3,3-Tetrafluoropropyl 4-toluenesulfonate
CID 2060597
2-Fluoroethyl p-Toluenesulfonate
CID 256019
1-Ethenyl-4-methanesulfonylbenzene
CID 23191629
2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 71460920

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene (CID 101190137) is 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene is CCOC/C=C(\F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is ZLIUJTPNBVNBSE-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-3-16-9-8-12(13)17(14,15)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3/b12-8+.
What are the key properties of 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene?
1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 258.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 101190137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).