(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid

C9H11F3O3S — CID 88589064

IUPAC(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)CS(=O)(=O)O
InChIInChI=1S/C9H11F3O3S/c1-3-8(6-16(13,14)15)5-4-7(2)9(10,11)12/h3-5H,1,6H2,2H3,(H,13,14,15)/b7-4+,8-5+
InChIKeyTZVCHKIAQHNNBP-NSLJXJERSA-N
MW256.25 g/mol
LogP2.50
Rot. Bonds4

About (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid

(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid (PubChem CID 88589064) has the molecular formula C9H11F3O3S and a molecular weight of 256.25 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid
PubChem CID88589064
Molecular FormulaC9H11F3O3S
Molecular Weight256.25 g/mol
Exact Mass256.04
IUPAC Name(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)CS(=O)(=O)O
InChIInChI=1S/C9H11F3O3S/c1-3-8(6-16(13,14)15)5-4-7(2)9(10,11)12/h3-5H,1,6H2,2H3,(H,13,14,15)/b7-4+,8-5+
InChIKeyTZVCHKIAQHNNBP-NSLJXJERSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid?
The IUPAC name of (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid (CID 88589064) is (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid is C=C/C(=C\C=C(/C)C(F)(F)F)CS(=O)(=O)O.
What is the InChIKey of (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid?
The InChIKey is TZVCHKIAQHNNBP-NSLJXJERSA-N. The full InChI is InChI=1S/C9H11F3O3S/c1-3-8(6-16(13,14)15)5-4-7(2)9(10,11)12/h3-5H,1,6H2,2H3,(H,13,14,15)/b7-4+,8-5+.
What are the key properties of (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid?
(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid has a molecular weight of 256.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88589064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).