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

C8H16O3S — CID 14449295

IUPAC(E)-oct-2-ene-1-sulfonic acid
SMILESCCCCC/C=C/CS(=O)(=O)O
InChIInChI=1S/C8H16O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h6-7H,2-5,8H2,1H3,(H,9,10,11)/b7-6+
InChIKeyXABYCFHGHIPOFG-VOTSOKGWSA-N
MW192.28 g/mol
LogP2.00
Rot. Bonds6

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

(E)-oct-2-ene-1-sulfonic acid (PubChem CID 14449295) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is (E)-oct-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-oct-2-ene-1-sulfonic acid
PubChem CID14449295
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name(E)-oct-2-ene-1-sulfonic acid
SMILESCCCCC/C=C/CS(=O)(=O)O
InChIInChI=1S/C8H16O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h6-7H,2-5,8H2,1H3,(H,9,10,11)/b7-6+
InChIKeyXABYCFHGHIPOFG-VOTSOKGWSA-N
XLogP2.00
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity211

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenesulfonyl fluoride
CID 10066884
1-Decene-1-sulfonic acid, sodium salt (1:1)
CID 6450292
Sodium C12 olefin sulfonate
CID 44150844
Sodium dodec-2-ene-1-sulfonate
CID 74934810
Icosa-5,8,11,14-tetraene-1-sulfonyl fluoride
CID 49823679
1-Octene-1-sulfonic acid, sodium salt (1:1)
CID 6450205
Methyloct-1-ene-6-sulfonyl fluoride
CID 129773352
Nonadec-10-ene-1-sulfonic acid
CID 53832883
Methyl-7-octene-sulphonic acid
CID 129690548
Sodium 2-hexadecene-1-sulfonate
CID 129728409
Octadec-9-ene-1-sulfonic acid
CID 84779
Pentadec-14-ene-1-sulfonic Acid
CID 108619

Frequently Asked Questions

What is the IUPAC name of (E)-oct-2-ene-1-sulfonic acid?
The IUPAC name of (E)-oct-2-ene-1-sulfonic acid (CID 14449295) is (E)-oct-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-oct-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-oct-2-ene-1-sulfonic acid is CCCCC/C=C/CS(=O)(=O)O.
What is the InChIKey of (E)-oct-2-ene-1-sulfonic acid?
The InChIKey is XABYCFHGHIPOFG-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H16O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h6-7H,2-5,8H2,1H3,(H,9,10,11)/b7-6+.
What are the key properties of (E)-oct-2-ene-1-sulfonic acid?
(E)-oct-2-ene-1-sulfonic acid has a molecular weight of 192.28 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-oct-2-ene-1-sulfonic acid is sourced from PubChem (CID 14449295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).