4-octacosanoyloxybenzenesulfonic acid

C34H60O5S — CID 56632110

IUPAC4-octacosanoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C34H60O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(35)39-32-28-30-33(31-29-32)40(36,37)38/h28-31H,2-27H2,1H3,(H,36,37,38)
InChIKeyRZTPCPWSDIOTER-UHFFFAOYSA-N
MW580.92 g/mol
LogP11.00
Rot. Bonds28

About 4-octacosanoyloxybenzenesulfonic acid

4-octacosanoyloxybenzenesulfonic acid (PubChem CID 56632110) has the molecular formula C34H60O5S and a molecular weight of 580.92 g/mol. Its IUPAC name is 4-octacosanoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-octacosanoyloxybenzenesulfonic acid
PubChem CID56632110
Molecular FormulaC34H60O5S
Molecular Weight580.92 g/mol
Exact Mass580.42
IUPAC Name4-octacosanoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C34H60O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(35)39-32-28-30-33(31-29-32)40(36,37)38/h28-31H,2-27H2,1H3,(H,36,37,38)
InChIKeyRZTPCPWSDIOTER-UHFFFAOYSA-N
XLogP11.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.92
LogP ≤ 511.00
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-hexanoyloxybenzenesulfonic acid
CID 12010409
4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
CID 21129187
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
[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-octacosanoyloxybenzenesulfonic acid?
The IUPAC name of 4-octacosanoyloxybenzenesulfonic acid (CID 56632110) is 4-octacosanoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-octacosanoyloxybenzenesulfonic acid?
The canonical SMILES for 4-octacosanoyloxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-octacosanoyloxybenzenesulfonic acid?
The InChIKey is RZTPCPWSDIOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(35)39-32-28-30-33(31-29-32)40(36,37)38/h28-31H,2-27H2,1H3,(H,36,37,38).
What are the key properties of 4-octacosanoyloxybenzenesulfonic acid?
4-octacosanoyloxybenzenesulfonic acid has a molecular weight of 580.92 g/mol, XLogP of 11.00, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octacosanoyloxybenzenesulfonic acid is sourced from PubChem (CID 56632110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).