4-hex-4-enoyloxybenzenesulfonic acid

C12H14O5S — CID 56625825

IUPAC4-hex-4-enoyloxybenzenesulfonic acid
SMILESCC=CCCC(=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/h2-3,6-9H,4-5H2,1H3,(H,14,15,16)
InChIKeySHEPHVVFYJALOT-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.19
Rot. Bonds5

About 4-hex-4-enoyloxybenzenesulfonic acid

4-hex-4-enoyloxybenzenesulfonic acid (PubChem CID 56625825) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-hex-4-enoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-hex-4-enoyloxybenzenesulfonic acid
PubChem CID56625825
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name4-hex-4-enoyloxybenzenesulfonic acid
SMILESCC=CCCC(=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/h2-3,6-9H,4-5H2,1H3,(H,14,15,16)
InChIKeySHEPHVVFYJALOT-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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Related Compounds

4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-hex-3-enoyloxybenzenesulfonic acid
CID 56625450
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
CID 131871996
CID 131871996
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475

Frequently Asked Questions

What is the IUPAC name of 4-hex-4-enoyloxybenzenesulfonic acid?
The IUPAC name of 4-hex-4-enoyloxybenzenesulfonic acid (CID 56625825) is 4-hex-4-enoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-hex-4-enoyloxybenzenesulfonic acid?
The canonical SMILES for 4-hex-4-enoyloxybenzenesulfonic acid is CC=CCCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-hex-4-enoyloxybenzenesulfonic acid?
The InChIKey is SHEPHVVFYJALOT-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/h2-3,6-9H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 4-hex-4-enoyloxybenzenesulfonic acid?
4-hex-4-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-4-enoyloxybenzenesulfonic acid is sourced from PubChem (CID 56625825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).