1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene

C12H15FO3S — CID 101190136

IUPAC1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
SMILESCCO/C=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/h4-9,12H,3H2,1-2H3/b9-8-
InChIKeySCWRBDICBNLQOB-HJWRWDBZSA-N
MW258.31 g/mol
LogP2.61
Rot. Bonds5

About 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene

1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene (PubChem CID 101190136) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
PubChem CID101190136
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
SMILESCCO/C=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/h4-9,12H,3H2,1-2H3/b9-8-
InChIKeySCWRBDICBNLQOB-HJWRWDBZSA-N
XLogP2.61
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 ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene (CID 101190136) is 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene is CCO/C=C\C(F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene?
The InChIKey is SCWRBDICBNLQOB-HJWRWDBZSA-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/h4-9,12H,3H2,1-2H3/b9-8-.
What are the key properties of 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene?
1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene has a molecular weight of 258.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 101190136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).