(2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene

C8H8F6O2S — CID 118400661

IUPAC(2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
SMILESC/C=C(C)/C=C(/C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H8F6O2S/c1-3-5(2)4-6(7(9,10)11)17(15,16)8(12,13)14/h3-4H,1-2H3/b5-3+,6-4-
InChIKeyAJRLCSOZHRRJGT-UZNMPDEFSA-N
MW282.20 g/mol
LogP3.33
Rot. Bonds2

About (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene

(2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene (PubChem CID 118400661) has the molecular formula C8H8F6O2S and a molecular weight of 282.20 g/mol. Its IUPAC name is (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
PubChem CID118400661
Molecular FormulaC8H8F6O2S
Molecular Weight282.20 g/mol
Exact Mass282.01
IUPAC Name(2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
SMILESC/C=C(C)/C=C(/C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H8F6O2S/c1-3-5(2)4-6(7(9,10)11)17(15,16)8(12,13)14/h3-4H,1-2H3/b5-3+,6-4-
InChIKeyAJRLCSOZHRRJGT-UZNMPDEFSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 53.33
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

1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
(3E,5E)-7,7,7-trifluoro-5-(trifluoromethyl)hepta-3,5-diene-3-sulfonic acid
CID 89277718
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503
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
6-(Difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene
CID 123889731
1,1,1-Trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid
CID 123944203
(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene
CID 130429664
(2Z,4Z)-2-fluoro-6-methylidene-3-methylsulfonylocta-2,4-diene
CID 132002686
(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene
CID 134449032

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene?
The IUPAC name of (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene (CID 118400661) is (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene.
What is the SMILES notation for (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene?
The canonical SMILES for (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene is C/C=C(C)/C=C(/C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene?
The InChIKey is AJRLCSOZHRRJGT-UZNMPDEFSA-N. The full InChI is InChI=1S/C8H8F6O2S/c1-3-5(2)4-6(7(9,10)11)17(15,16)8(12,13)14/h3-4H,1-2H3/b5-3+,6-4-.
What are the key properties of (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene?
(2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene has a molecular weight of 282.20 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene is sourced from PubChem (CID 118400661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).