4-hexanoyloxybenzenesulfonic acid

C12H16O5S — CID 12010409

IUPAC4-hexanoyloxybenzenesulfonic acid
SMILESCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H16O5S/c1-2-3-4-5-12(13)17-10-6-8-11(9-7-10)18(14,15)16/h6-9H,2-5H2,1H3,(H,14,15,16)
InChIKeyYSBDEQYNSKNETI-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.42
Rot. Bonds6

About 4-hexanoyloxybenzenesulfonic acid

4-hexanoyloxybenzenesulfonic acid (PubChem CID 12010409) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-hexanoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-hexanoyloxybenzenesulfonic acid
PubChem CID12010409
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name4-hexanoyloxybenzenesulfonic acid
SMILESCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H16O5S/c1-2-3-4-5-12(13)17-10-6-8-11(9-7-10)18(14,15)16/h6-9H,2-5H2,1H3,(H,14,15,16)
InChIKeyYSBDEQYNSKNETI-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
CID 21129187
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922

Frequently Asked Questions

What is the IUPAC name of 4-hexanoyloxybenzenesulfonic acid?
The IUPAC name of 4-hexanoyloxybenzenesulfonic acid (CID 12010409) is 4-hexanoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-hexanoyloxybenzenesulfonic acid?
The canonical SMILES for 4-hexanoyloxybenzenesulfonic acid is CCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-hexanoyloxybenzenesulfonic acid?
The InChIKey is YSBDEQYNSKNETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-2-3-4-5-12(13)17-10-6-8-11(9-7-10)18(14,15)16/h6-9H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 4-hexanoyloxybenzenesulfonic acid?
4-hexanoyloxybenzenesulfonic acid has a molecular weight of 272.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexanoyloxybenzenesulfonic acid is sourced from PubChem (CID 12010409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).