4-hex-3-enoyloxybenzenesulfonic acid

C12H14O5S — CID 56625450

IUPAC4-hex-3-enoyloxybenzenesulfonic acid
SMILESCCC=CCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14O5S/c1-2-3-4-5-12(13)17-10-6-8-11(9-7-10)18(14,15)16/h3-4,6-9H,2,5H2,1H3,(H,14,15,16)
InChIKeyJFEZLTIYOAUMBJ-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.19
Rot. Bonds5

About 4-hex-3-enoyloxybenzenesulfonic acid

4-hex-3-enoyloxybenzenesulfonic acid (PubChem CID 56625450) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-hex-3-enoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-hex-3-enoyloxybenzenesulfonic acid
PubChem CID56625450
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name4-hex-3-enoyloxybenzenesulfonic acid
SMILESCCC=CCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14O5S/c1-2-3-4-5-12(13)17-10-6-8-11(9-7-10)18(14,15)16/h3-4,6-9H,2,5H2,1H3,(H,14,15,16)
InChIKeyJFEZLTIYOAUMBJ-UHFFFAOYSA-N
XLogP2.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-hex-3-enoyloxybenzenesulfonic acid?
The IUPAC name of 4-hex-3-enoyloxybenzenesulfonic acid (CID 56625450) is 4-hex-3-enoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-hex-3-enoyloxybenzenesulfonic acid?
The canonical SMILES for 4-hex-3-enoyloxybenzenesulfonic acid is CCC=CCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-hex-3-enoyloxybenzenesulfonic acid?
The InChIKey is JFEZLTIYOAUMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-2-3-4-5-12(13)17-10-6-8-11(9-7-10)18(14,15)16/h3-4,6-9H,2,5H2,1H3,(H,14,15,16).
What are the key properties of 4-hex-3-enoyloxybenzenesulfonic acid?
4-hex-3-enoyloxybenzenesulfonic acid has a molecular weight of 270.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-3-enoyloxybenzenesulfonic acid is sourced from PubChem (CID 56625450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).