1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid

C9H8F6O3S — CID 123944203

IUPAC1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid
SMILESCC=C(C=C(C=CC(F)(F)F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C9H8F6O3S/c1-2-6(9(13,14)15)5-7(19(16,17)18)3-4-8(10,11)12/h2-5H,1H3,(H,16,17,18)
InChIKeyGCZNJVMTAKNGHA-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.39
Rot. Bonds3

About 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid

1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid (PubChem CID 123944203) has the molecular formula C9H8F6O3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid
PubChem CID123944203
Molecular FormulaC9H8F6O3S
Molecular Weight310.22 g/mol
Exact Mass310.01
IUPAC Name1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid
SMILESCC=C(C=C(C=CC(F)(F)F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C9H8F6O3S/c1-2-6(9(13,14)15)5-7(19(16,17)18)3-4-8(10,11)12/h2-5H,1H3,(H,16,17,18)
InChIKeyGCZNJVMTAKNGHA-UHFFFAOYSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(Fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonic acid
CID 72405818
4-Butyl-5,5,6,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 88488795
(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid
CID 88589064
(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
5-(Trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid
CID 89346093
(2Z,4E)-1,1,1-trifluoro-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 118400661
5-Ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid
CID 123341404
5-Methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 123654950
4-Ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123926765
(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene
CID 130429664
(5E)-5-(trifluoromethyl)hepta-1,5-diene-2-sulfonic acid
CID 134187120

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid?
The IUPAC name of 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid (CID 123944203) is 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid.
What is the SMILES notation for 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid?
The canonical SMILES for 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid is CC=C(C=C(C=CC(F)(F)F)S(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid?
The InChIKey is GCZNJVMTAKNGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O3S/c1-2-6(9(13,14)15)5-7(19(16,17)18)3-4-8(10,11)12/h2-5H,1H3,(H,16,17,18).
What are the key properties of 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid?
1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid has a molecular weight of 310.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid is sourced from PubChem (CID 123944203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).