4-heptacosanoyloxybenzenesulfonic acid

C33H58O5S — CID 56605558

IUPAC4-heptacosanoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C33H58O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(34)38-31-27-29-32(30-28-31)39(35,36)37/h27-30H,2-26H2,1H3,(H,35,36,37)
InChIKeyGPDNBTOYOVNWKG-UHFFFAOYSA-N
MW566.89 g/mol
LogP10.61
Rot. Bonds27

About 4-heptacosanoyloxybenzenesulfonic acid

4-heptacosanoyloxybenzenesulfonic acid (PubChem CID 56605558) has the molecular formula C33H58O5S and a molecular weight of 566.89 g/mol. Its IUPAC name is 4-heptacosanoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-heptacosanoyloxybenzenesulfonic acid
PubChem CID56605558
Molecular FormulaC33H58O5S
Molecular Weight566.89 g/mol
Exact Mass566.40
IUPAC Name4-heptacosanoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C33H58O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(34)38-31-27-29-32(30-28-31)39(35,36)37/h27-30H,2-26H2,1H3,(H,35,36,37)
InChIKeyGPDNBTOYOVNWKG-UHFFFAOYSA-N
XLogP10.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.89
LogP ≤ 510.61
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-octacosanoyloxybenzenesulfonic acid
CID 56632110
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-heptacosanoyloxybenzenesulfonic acid?
The IUPAC name of 4-heptacosanoyloxybenzenesulfonic acid (CID 56605558) is 4-heptacosanoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-heptacosanoyloxybenzenesulfonic acid?
The canonical SMILES for 4-heptacosanoyloxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-heptacosanoyloxybenzenesulfonic acid?
The InChIKey is GPDNBTOYOVNWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(34)38-31-27-29-32(30-28-31)39(35,36)37/h27-30H,2-26H2,1H3,(H,35,36,37).
What are the key properties of 4-heptacosanoyloxybenzenesulfonic acid?
4-heptacosanoyloxybenzenesulfonic acid has a molecular weight of 566.89 g/mol, XLogP of 10.61, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptacosanoyloxybenzenesulfonic acid is sourced from PubChem (CID 56605558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).