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

C8H11F3O2S — CID 89311801

IUPAC(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
SMILESC/C=C(C)\C=C(/C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c1-4-6(2)5-7(3)14(12,13)8(9,10)11/h4-5H,1-3H3/b6-4-,7-5+
InChIKeyFXXCIFBTFRUEPA-XGXWUAJZSA-N
MW228.23 g/mol
LogP2.79
Rot. Bonds2

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

(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene (PubChem CID 89311801) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
PubChem CID89311801
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
SMILESC/C=C(C)\C=C(/C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c1-4-6(2)5-7(3)14(12,13)8(9,10)11/h4-5H,1-3H3/b6-4-,7-5+
InChIKeyFXXCIFBTFRUEPA-XGXWUAJZSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.79
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 (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene?
The IUPAC name of (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene (CID 89311801) is (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene.
What is the SMILES notation for (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene?
The canonical SMILES for (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene is C/C=C(C)\C=C(/C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene?
The InChIKey is FXXCIFBTFRUEPA-XGXWUAJZSA-N. The full InChI is InChI=1S/C8H11F3O2S/c1-4-6(2)5-7(3)14(12,13)8(9,10)11/h4-5H,1-3H3/b6-4-,7-5+.
What are the key properties of (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene?
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene has a molecular weight of 228.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene is sourced from PubChem (CID 89311801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).