2-fluoro-4-methylsulfonylhexa-2,4-diene

C7H11FO2S — CID 123548431

IUPAC2-fluoro-4-methylsulfonylhexa-2,4-diene
SMILESCC=C(C=C(C)F)S(C)(=O)=O
InChIInChI=1S/C7H11FO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-3H3
InChIKeyCXHRYMAYEPQOAO-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.81
Rot. Bonds2

About 2-fluoro-4-methylsulfonylhexa-2,4-diene

2-fluoro-4-methylsulfonylhexa-2,4-diene (PubChem CID 123548431) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-fluoro-4-methylsulfonylhexa-2,4-diene.

Molecular Properties

Compound Name2-fluoro-4-methylsulfonylhexa-2,4-diene
PubChem CID123548431
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name2-fluoro-4-methylsulfonylhexa-2,4-diene
SMILESCC=C(C=C(C)F)S(C)(=O)=O
InChIInChI=1S/C7H11FO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-3H3
InChIKeyCXHRYMAYEPQOAO-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methylsulfonylhexa-2,4-diene?
The IUPAC name of 2-fluoro-4-methylsulfonylhexa-2,4-diene (CID 123548431) is 2-fluoro-4-methylsulfonylhexa-2,4-diene.
What is the SMILES notation for 2-fluoro-4-methylsulfonylhexa-2,4-diene?
The canonical SMILES for 2-fluoro-4-methylsulfonylhexa-2,4-diene is CC=C(C=C(C)F)S(C)(=O)=O.
What is the InChIKey of 2-fluoro-4-methylsulfonylhexa-2,4-diene?
The InChIKey is CXHRYMAYEPQOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-3H3.
What are the key properties of 2-fluoro-4-methylsulfonylhexa-2,4-diene?
2-fluoro-4-methylsulfonylhexa-2,4-diene has a molecular weight of 178.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylsulfonylhexa-2,4-diene is sourced from PubChem (CID 123548431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).