pent-4-enyl benzenesulfonate

C11H14O3S — CID 86611585

IUPACpent-4-enyl benzenesulfonate
SMILESC=CCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-3-7-10-14-15(12,13)11-8-5-4-6-9-11/h2,4-6,8-9H,1,3,7,10H2
InChIKeyNUMOFHXGUDJVLY-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.36
Rot. Bonds6

About pent-4-enyl benzenesulfonate

pent-4-enyl benzenesulfonate (PubChem CID 86611585) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is pent-4-enyl benzenesulfonate.

Molecular Properties

Compound Namepent-4-enyl benzenesulfonate
PubChem CID86611585
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namepent-4-enyl benzenesulfonate
SMILESC=CCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-3-7-10-14-15(12,13)11-8-5-4-6-9-11/h2,4-6,8-9H,1,3,7,10H2
InChIKeyNUMOFHXGUDJVLY-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.36
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 pent-4-enyl benzenesulfonate?
The IUPAC name of pent-4-enyl benzenesulfonate (CID 86611585) is pent-4-enyl benzenesulfonate.
What is the SMILES notation for pent-4-enyl benzenesulfonate?
The canonical SMILES for pent-4-enyl benzenesulfonate is C=CCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of pent-4-enyl benzenesulfonate?
The InChIKey is NUMOFHXGUDJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-3-7-10-14-15(12,13)11-8-5-4-6-9-11/h2,4-6,8-9H,1,3,7,10H2.
What are the key properties of pent-4-enyl benzenesulfonate?
pent-4-enyl benzenesulfonate has a molecular weight of 226.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl benzenesulfonate is sourced from PubChem (CID 86611585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).