(3E,5Z)-octa-1,3,5-triene-4-sulfonic acid

C8H12O3S — CID 89312576

IUPAC(3E,5Z)-octa-1,3,5-triene-4-sulfonic acid
SMILESC=C/C=C(\C=C/CC)S(=O)(=O)O
InChIInChI=1S/C8H12O3S/c1-3-5-7-8(6-4-2)12(9,10)11/h4-7H,2-3H2,1H3,(H,9,10,11)/b7-5-,8-6+
InChIKeyCBALFDINWRHTFU-CGXWXWIYSA-N
MW188.25 g/mol
LogP1.91
Rot. Bonds4

About (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid

(3E,5Z)-octa-1,3,5-triene-4-sulfonic acid (PubChem CID 89312576) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid.

Molecular Properties

Compound Name(3E,5Z)-octa-1,3,5-triene-4-sulfonic acid
PubChem CID89312576
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(3E,5Z)-octa-1,3,5-triene-4-sulfonic acid
SMILESC=C/C=C(\C=C/CC)S(=O)(=O)O
InChIInChI=1S/C8H12O3S/c1-3-5-7-8(6-4-2)12(9,10)11/h4-7H,2-3H2,1H3,(H,9,10,11)/b7-5-,8-6+
InChIKeyCBALFDINWRHTFU-CGXWXWIYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.91
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 (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid?
The IUPAC name of (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid (CID 89312576) is (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid.
What is the SMILES notation for (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid?
The canonical SMILES for (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid is C=C/C=C(\C=C/CC)S(=O)(=O)O.
What is the InChIKey of (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid?
The InChIKey is CBALFDINWRHTFU-CGXWXWIYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-3-5-7-8(6-4-2)12(9,10)11/h4-7H,2-3H2,1H3,(H,9,10,11)/b7-5-,8-6+.
What are the key properties of (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid?
(3E,5Z)-octa-1,3,5-triene-4-sulfonic acid has a molecular weight of 188.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-octa-1,3,5-triene-4-sulfonic acid is sourced from PubChem (CID 89312576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).