5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene

C8H13FO2S — CID 123385915

IUPAC5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene
SMILESCC(F)=CC(=C(C)C)S(C)(=O)=O
InChIInChI=1S/C8H13FO2S/c1-6(2)8(5-7(3)9)12(4,10)11/h5H,1-4H3
InChIKeyPXEMVCIZHCVWAG-UHFFFAOYSA-N
MW192.25 g/mol
LogP2.20
Rot. Bonds2

About 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene

5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene (PubChem CID 123385915) has the molecular formula C8H13FO2S and a molecular weight of 192.25 g/mol. Its IUPAC name is 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene.

Molecular Properties

Compound Name5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene
PubChem CID123385915
Molecular FormulaC8H13FO2S
Molecular Weight192.25 g/mol
Exact Mass192.06
IUPAC Name5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene
SMILESCC(F)=CC(=C(C)C)S(C)(=O)=O
InChIInChI=1S/C8H13FO2S/c1-6(2)8(5-7(3)9)12(4,10)11/h5H,1-4H3
InChIKeyPXEMVCIZHCVWAG-UHFFFAOYSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 52.20
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

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CID 123548431
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CID 123725791
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CID 123899061
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CID 124011853
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CID 129199385
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CID 132002686
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CID 134449047
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CID 141929047
CID 141929047

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene?
The IUPAC name of 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene (CID 123385915) is 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene.
What is the SMILES notation for 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene?
The canonical SMILES for 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene is CC(F)=CC(=C(C)C)S(C)(=O)=O.
What is the InChIKey of 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene?
The InChIKey is PXEMVCIZHCVWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2S/c1-6(2)8(5-7(3)9)12(4,10)11/h5H,1-4H3.
What are the key properties of 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene?
5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene has a molecular weight of 192.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-3-methylsulfonylhexa-2,4-diene is sourced from PubChem (CID 123385915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).