5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid

C11H11F3O3S — CID 123341404

IUPAC5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid
SMILESC=CC(=CC(=C)C)C(F)=C(F)C(=CF)S(=O)(=O)O
InChIInChI=1S/C11H11F3O3S/c1-4-8(5-7(2)3)10(13)11(14)9(6-12)18(15,16)17/h4-6H,1-2H2,3H3,(H,15,16,17)
InChIKeyKXGUOIBJWKVXJW-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.52
Rot. Bonds5

About 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid

5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid (PubChem CID 123341404) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid.

Molecular Properties

Compound Name5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid
PubChem CID123341404
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid
SMILESC=CC(=CC(=C)C)C(F)=C(F)C(=CF)S(=O)(=O)O
InChIInChI=1S/C11H11F3O3S/c1-4-8(5-7(2)3)10(13)11(14)9(6-12)18(15,16)17/h4-6H,1-2H2,3H3,(H,15,16,17)
InChIKeyKXGUOIBJWKVXJW-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.52
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

Paraxylenesulfonic acid
CID 57065070
(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
CID 58734652
5-(Fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonic acid
CID 72405818
(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
6,6-Bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 118073737
4-Ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123926765
1,1,1-Trifluoro-6-(trifluoromethyl)octa-2,4,6-triene-4-sulfonic acid
CID 123944203
6-Fluoroocta-3,5,7-triene-3-sulfonyl chloride
CID 123963654
(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene
CID 130429664

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid?
The IUPAC name of 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid (CID 123341404) is 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid.
What is the SMILES notation for 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid?
The canonical SMILES for 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid is C=CC(=CC(=C)C)C(F)=C(F)C(=CF)S(=O)(=O)O.
What is the InChIKey of 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid?
The InChIKey is KXGUOIBJWKVXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-4-8(5-7(2)3)10(13)11(14)9(6-12)18(15,16)17/h4-6H,1-2H2,3H3,(H,15,16,17).
What are the key properties of 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid?
5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid has a molecular weight of 280.27 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1,3,4-trifluoro-7-methylocta-1,3,5,7-tetraene-2-sulfonic acid is sourced from PubChem (CID 123341404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).