(E)-octacos-2-ene-1-sulfonic acid

C28H56O3S — CID 90188027

IUPAC(E)-octacos-2-ene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CS(=O)(=O)O
InChIInChI=1S/C28H56O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(29,30)31/h26-27H,2-25,28H2,1H3,(H,29,30,31)/b27-26+
InChIKeyZNMRWBQDFMWLEA-CYYJNZCTSA-N
MW472.82 g/mol
LogP9.81
Rot. Bonds26

About (E)-octacos-2-ene-1-sulfonic acid

(E)-octacos-2-ene-1-sulfonic acid (PubChem CID 90188027) has the molecular formula C28H56O3S and a molecular weight of 472.82 g/mol. Its IUPAC name is (E)-octacos-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-octacos-2-ene-1-sulfonic acid
PubChem CID90188027
Molecular FormulaC28H56O3S
Molecular Weight472.82 g/mol
Exact Mass472.40
IUPAC Name(E)-octacos-2-ene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CS(=O)(=O)O
InChIInChI=1S/C28H56O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(29,30)31/h26-27H,2-25,28H2,1H3,(H,29,30,31)/b27-26+
InChIKeyZNMRWBQDFMWLEA-CYYJNZCTSA-N
XLogP9.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956
nonadec-2-ene-1-sulfonic acid
CID 54546820
tetradec-3-ene-1-sulfonic acid
CID 54404053
hexadec-4-ene-1-sulfonic acid
CID 54039350
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
hexadec-1-en-1-ol;sulfuric acid
CID 173403496
sodium oct-2-ene-1-sulfonate
CID 140570664
(E)-octadec-1-ene-1-sulfonic acid
CID 6437334
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(E)-hexadec-6-ene
CID 5352260

Frequently Asked Questions

What is the IUPAC name of (E)-octacos-2-ene-1-sulfonic acid?
The IUPAC name of (E)-octacos-2-ene-1-sulfonic acid (CID 90188027) is (E)-octacos-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-octacos-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-octacos-2-ene-1-sulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CS(=O)(=O)O.
What is the InChIKey of (E)-octacos-2-ene-1-sulfonic acid?
The InChIKey is ZNMRWBQDFMWLEA-CYYJNZCTSA-N. The full InChI is InChI=1S/C28H56O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(29,30)31/h26-27H,2-25,28H2,1H3,(H,29,30,31)/b27-26+.
What are the key properties of (E)-octacos-2-ene-1-sulfonic acid?
(E)-octacos-2-ene-1-sulfonic acid has a molecular weight of 472.82 g/mol, XLogP of 9.81, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octacos-2-ene-1-sulfonic acid is sourced from PubChem (CID 90188027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).