pentacosane-11-sulfonic acid

C25H52O3S — CID 175161777

IUPACpentacosane-11-sulfonic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C25H52O3S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-25(29(26,27)28)23-21-19-17-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H,26,27,28)
InChIKeyUEOCIPOVYYIFEV-UHFFFAOYSA-N
MW432.76 g/mol
LogP8.86
Rot. Bonds23

About pentacosane-11-sulfonic acid

pentacosane-11-sulfonic acid (PubChem CID 175161777) has the molecular formula C25H52O3S and a molecular weight of 432.76 g/mol. Its IUPAC name is pentacosane-11-sulfonic acid.

Molecular Properties

Compound Namepentacosane-11-sulfonic acid
PubChem CID175161777
Molecular FormulaC25H52O3S
Molecular Weight432.76 g/mol
Exact Mass432.36
IUPAC Namepentacosane-11-sulfonic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C25H52O3S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-25(29(26,27)28)23-21-19-17-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H,26,27,28)
InChIKeyUEOCIPOVYYIFEV-UHFFFAOYSA-N
XLogP8.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.76
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
dodecane-5-sulfonic acid
CID 87491021
nonane-5-sulfonic acid
CID 22325204
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373
1-aminopentadecane-2-sulfonic acid
CID 19067551
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
1-hydroperoxyheptadecane-8-sulfonic acid
CID 126707849
hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane
CID 87946093
(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
CID 87559008

Frequently Asked Questions

What is the IUPAC name of pentacosane-11-sulfonic acid?
The IUPAC name of pentacosane-11-sulfonic acid (CID 175161777) is pentacosane-11-sulfonic acid.
What is the SMILES notation for pentacosane-11-sulfonic acid?
The canonical SMILES for pentacosane-11-sulfonic acid is CCCCCCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of pentacosane-11-sulfonic acid?
The InChIKey is UEOCIPOVYYIFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O3S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-25(29(26,27)28)23-21-19-17-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H,26,27,28).
What are the key properties of pentacosane-11-sulfonic acid?
pentacosane-11-sulfonic acid has a molecular weight of 432.76 g/mol, XLogP of 8.86, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosane-11-sulfonic acid is sourced from PubChem (CID 175161777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).