5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene

C11H19FO2S — CID 123598096

IUPAC5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene
SMILESCCC(CCS(C)(=O)=O)=C(F)C=C(C)C
InChIInChI=1S/C11H19FO2S/c1-5-10(6-7-15(4,13)14)11(12)8-9(2)3/h8H,5-7H2,1-4H3
InChIKeyUZEVSCGWSZHEMK-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds5

About 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene

5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene (PubChem CID 123598096) has the molecular formula C11H19FO2S and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene.

Molecular Properties

Compound Name5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene
PubChem CID123598096
Molecular FormulaC11H19FO2S
Molecular Weight234.34 g/mol
Exact Mass234.11
IUPAC Name5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene
SMILESCCC(CCS(C)(=O)=O)=C(F)C=C(C)C
InChIInChI=1S/C11H19FO2S/c1-5-10(6-7-15(4,13)14)11(12)8-9(2)3/h8H,5-7H2,1-4H3
InChIKeyUZEVSCGWSZHEMK-UHFFFAOYSA-N
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
(3E)-4-methyl-3-(3-methylbut-2-enylidene)thiophene 1,1-dioxide
CID 5469713
(E,E)-(3,7,11-Trimethyl-2,6,10-dodecatrienyl) (trifluoromethyl)sulfone
CID 10914716
3,7,11-Trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
CID 54484816
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
2-Fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene
CID 91244477
9-Butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene
CID 91386725
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796
(2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene
CID 118400659
(2Z,4Z)-2-fluoro-6-methylidene-3-methylsulfonylocta-2,4-diene
CID 132002686
(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene
CID 142082970
7-Fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 142083373

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene?
The IUPAC name of 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene (CID 123598096) is 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene.
What is the SMILES notation for 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene?
The canonical SMILES for 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene is CCC(CCS(C)(=O)=O)=C(F)C=C(C)C.
What is the InChIKey of 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene?
The InChIKey is UZEVSCGWSZHEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2S/c1-5-10(6-7-15(4,13)14)11(12)8-9(2)3/h8H,5-7H2,1-4H3.
What are the key properties of 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene?
5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene has a molecular weight of 234.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene is sourced from PubChem (CID 123598096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).