(2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid

C9H16O5S — CID 160573777

IUPAC(2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid
SMILESC/C=C/C=C/C(=O)O.CCCS(=O)(=O)O
InChIInChI=1S/C6H8O2.C3H8O3S/c1-2-3-4-5-6(7)8;1-2-3-7(4,5)6/h2-5H,1H3,(H,7,8);2-3H2,1H3,(H,4,5,6)/b3-2+,5-4+;
InChIKeyRAWNMKKMGPFYGW-STWYSWDKSA-N
MW236.29 g/mol
LogP1.49
Rot. Bonds4

About (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid

(2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid (PubChem CID 160573777) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid
PubChem CID160573777
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid
SMILESC/C=C/C=C/C(=O)O.CCCS(=O)(=O)O
InChIInChI=1S/C6H8O2.C3H8O3S/c1-2-3-4-5-6(7)8;1-2-3-7(4,5)6/h2-5H,1H3,(H,7,8);2-3H2,1H3,(H,4,5,6)/b3-2+,5-4+;
InChIKeyRAWNMKKMGPFYGW-STWYSWDKSA-N
XLogP1.49
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
calcium;hexa-2,4-dienoic acid;hydride
CID 172999135
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
benzene;hexa-2,4-dienoic acid
CID 173310837
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid (CID 160573777) is (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid is C/C=C/C=C/C(=O)O.CCCS(=O)(=O)O.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid?
The InChIKey is RAWNMKKMGPFYGW-STWYSWDKSA-N. The full InChI is InChI=1S/C6H8O2.C3H8O3S/c1-2-3-4-5-6(7)8;1-2-3-7(4,5)6/h2-5H,1H3,(H,7,8);2-3H2,1H3,(H,4,5,6)/b3-2+,5-4+;.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid?
(2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid is sourced from PubChem (CID 160573777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).