(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid

C7H7F3O3S — CID 144519544

IUPAC(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid
SMILESC=C(/C=C\C(=C)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3O3S/c1-5(7(8,9)10)3-4-6(2)14(11,12)13/h3-4H,1-2H2,(H,11,12,13)/b4-3-
InChIKeyPNQGNENOPLXKTK-ARJAWSKDSA-N
MW228.19 g/mol
LogP2.06
Rot. Bonds3

About (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid

(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid (PubChem CID 144519544) has the molecular formula C7H7F3O3S and a molecular weight of 228.19 g/mol. Its IUPAC name is (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid.

Molecular Properties

Compound Name(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid
PubChem CID144519544
Molecular FormulaC7H7F3O3S
Molecular Weight228.19 g/mol
Exact Mass228.01
IUPAC Name(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid
SMILESC=C(/C=C\C(=C)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C7H7F3O3S/c1-5(7(8,9)10)3-4-6(2)14(11,12)13/h3-4H,1-2H2,(H,11,12,13)/b4-3-
InChIKeyPNQGNENOPLXKTK-ARJAWSKDSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.06
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 (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid?
The IUPAC name of (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid (CID 144519544) is (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid.
What is the SMILES notation for (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid?
The canonical SMILES for (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid is C=C(/C=C\C(=C)S(=O)(=O)O)C(F)(F)F.
What is the InChIKey of (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid?
The InChIKey is PNQGNENOPLXKTK-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H7F3O3S/c1-5(7(8,9)10)3-4-6(2)14(11,12)13/h3-4H,1-2H2,(H,11,12,13)/b4-3-.
What are the key properties of (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid?
(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid has a molecular weight of 228.19 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid is sourced from PubChem (CID 144519544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).