hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate

C12H20O6S2 — CID 175807844

IUPAChexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate
SMILESC=CCC(C=C)S(=O)(=O)O.C=CCOS(=O)(=O)CC=C
InChIInChI=1S/2C6H10O3S/c1-3-5-9-10(7,8)6-4-2;1-3-5-6(4-2)10(7,8)9/h3-4H,1-2,5-6H2;3-4,6H,1-2,5H2,(H,7,8,9)
InChIKeyGEMHEAXBNIXLIT-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.71
Rot. Bonds9

About hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate

hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate (PubChem CID 175807844) has the molecular formula C12H20O6S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namehexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate
PubChem CID175807844
Molecular FormulaC12H20O6S2
Molecular Weight324.42 g/mol
Exact Mass324.07
IUPAC Namehexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate
SMILESC=CCC(C=C)S(=O)(=O)O.C=CCOS(=O)(=O)CC=C
InChIInChI=1S/2C6H10O3S/c1-3-5-9-10(7,8)6-4-2;1-3-5-6(4-2)10(7,8)9/h3-4H,1-2,5-6H2;3-4,6H,1-2,5H2,(H,7,8,9)
InChIKeyGEMHEAXBNIXLIT-UHFFFAOYSA-N
XLogP1.71
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate?
The IUPAC name of hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate (CID 175807844) is hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate.
What is the SMILES notation for hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate?
The canonical SMILES for hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate is C=CCC(C=C)S(=O)(=O)O.C=CCOS(=O)(=O)CC=C.
What is the InChIKey of hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate?
The InChIKey is GEMHEAXBNIXLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3S/c1-3-5-9-10(7,8)6-4-2;1-3-5-6(4-2)10(7,8)9/h3-4H,1-2,5-6H2;3-4,6H,1-2,5H2,(H,7,8,9).
What are the key properties of hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate?
hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate has a molecular weight of 324.42 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-diene-3-sulfonic acid;prop-2-enyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 175807844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).