4-pent-1-en-3-ylbenzenesulfonate

C11H13O3S- — CID 101147789

IUPAC4-pent-1-en-3-ylbenzenesulfonate
SMILESC=CC(CC)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H14O3S/c1-3-9(4-2)10-5-7-11(8-6-10)15(12,13)14/h3,5-9H,1,4H2,2H3,(H,12,13,14)/p-1
InChIKeyFKPAWJIOOJQQEB-UHFFFAOYSA-M
MW225.29 g/mol
LogP2.27
Rot. Bonds4

About 4-pent-1-en-3-ylbenzenesulfonate

4-pent-1-en-3-ylbenzenesulfonate (PubChem CID 101147789) has the molecular formula C11H13O3S- and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-pent-1-en-3-ylbenzenesulfonate.

Molecular Properties

Compound Name4-pent-1-en-3-ylbenzenesulfonate
PubChem CID101147789
Molecular FormulaC11H13O3S-
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name4-pent-1-en-3-ylbenzenesulfonate
SMILESC=CC(CC)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H14O3S/c1-3-9(4-2)10-5-7-11(8-6-10)15(12,13)14/h3,5-9H,1,4H2,2H3,(H,12,13,14)/p-1
InChIKeyFKPAWJIOOJQQEB-UHFFFAOYSA-M
XLogP2.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pent-1-en-3-ylbenzenesulfonate?
The IUPAC name of 4-pent-1-en-3-ylbenzenesulfonate (CID 101147789) is 4-pent-1-en-3-ylbenzenesulfonate.
What is the SMILES notation for 4-pent-1-en-3-ylbenzenesulfonate?
The canonical SMILES for 4-pent-1-en-3-ylbenzenesulfonate is C=CC(CC)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-pent-1-en-3-ylbenzenesulfonate?
The InChIKey is FKPAWJIOOJQQEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3S/c1-3-9(4-2)10-5-7-11(8-6-10)15(12,13)14/h3,5-9H,1,4H2,2H3,(H,12,13,14)/p-1.
What are the key properties of 4-pent-1-en-3-ylbenzenesulfonate?
4-pent-1-en-3-ylbenzenesulfonate has a molecular weight of 225.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-1-en-3-ylbenzenesulfonate is sourced from PubChem (CID 101147789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).