(1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene

C7H8F2O2S — CID 134449047

IUPAC(1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene
SMILESCS(=O)(=O)/C(=C/C(=C)F)/C=C/F
InChIInChI=1S/C7H8F2O2S/c1-6(9)5-7(3-4-8)12(2,10)11/h3-5H,1H2,2H3/b4-3+,7-5+
InChIKeyAJKISLVWIWITHT-BDWKERMESA-N
MW194.20 g/mol
LogP1.20
Rot. Bonds3

About (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene

(1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene (PubChem CID 134449047) has the molecular formula C7H8F2O2S and a molecular weight of 194.20 g/mol. Its IUPAC name is (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene.

Molecular Properties

Compound Name(1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene
PubChem CID134449047
Molecular FormulaC7H8F2O2S
Molecular Weight194.20 g/mol
Exact Mass194.02
IUPAC Name(1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene
SMILESCS(=O)(=O)/C(=C/C(=C)F)/C=C/F
InChIInChI=1S/C7H8F2O2S/c1-6(9)5-7(3-4-8)12(2,10)11/h3-5H,1H2,2H3/b4-3+,7-5+
InChIKeyAJKISLVWIWITHT-BDWKERMESA-N
XLogP1.20
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity320

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene?
The IUPAC name of (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene (CID 134449047) is (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene.
What is the SMILES notation for (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene?
The canonical SMILES for (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene is CS(=O)(=O)/C(=C/C(=C)F)/C=C/F.
What is the InChIKey of (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene?
The InChIKey is AJKISLVWIWITHT-BDWKERMESA-N. The full InChI is InChI=1S/C7H8F2O2S/c1-6(9)5-7(3-4-8)12(2,10)11/h3-5H,1H2,2H3/b4-3+,7-5+.
What are the key properties of (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene?
(1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene has a molecular weight of 194.20 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,5-difluoro-3-methylsulfonylhexa-1,3,5-triene is sourced from PubChem (CID 134449047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).