[(E)-non-3-enyl] benzenesulfonate

C15H22O3S — CID 102487248

IUPAC[(E)-non-3-enyl] benzenesulfonate
SMILESCCCCC/C=C/CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O3S/c1-2-3-4-5-6-7-11-14-18-19(16,17)15-12-9-8-10-13-15/h6-10,12-13H,2-5,11,14H2,1H3/b7-6+
InChIKeyRUQXWGUTGINIJZ-VOTSOKGWSA-N
MW282.40 g/mol
LogP3.92
Rot. Bonds9

About [(E)-non-3-enyl] benzenesulfonate

[(E)-non-3-enyl] benzenesulfonate (PubChem CID 102487248) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is [(E)-non-3-enyl] benzenesulfonate.

Molecular Properties

Compound Name[(E)-non-3-enyl] benzenesulfonate
PubChem CID102487248
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name[(E)-non-3-enyl] benzenesulfonate
SMILESCCCCC/C=C/CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O3S/c1-2-3-4-5-6-7-11-14-18-19(16,17)15-12-9-8-10-13-15/h6-10,12-13H,2-5,11,14H2,1H3/b7-6+
InChIKeyRUQXWGUTGINIJZ-VOTSOKGWSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-non-3-enyl] benzenesulfonate?
The IUPAC name of [(E)-non-3-enyl] benzenesulfonate (CID 102487248) is [(E)-non-3-enyl] benzenesulfonate.
What is the SMILES notation for [(E)-non-3-enyl] benzenesulfonate?
The canonical SMILES for [(E)-non-3-enyl] benzenesulfonate is CCCCC/C=C/CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-non-3-enyl] benzenesulfonate?
The InChIKey is RUQXWGUTGINIJZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O3S/c1-2-3-4-5-6-7-11-14-18-19(16,17)15-12-9-8-10-13-15/h6-10,12-13H,2-5,11,14H2,1H3/b7-6+.
What are the key properties of [(E)-non-3-enyl] benzenesulfonate?
[(E)-non-3-enyl] benzenesulfonate has a molecular weight of 282.40 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-non-3-enyl] benzenesulfonate is sourced from PubChem (CID 102487248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).