potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride

C28H57KO5S — CID 173428407

IUPACpotassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(CS(=O)(=O)O)OC(C)=O.[H-].[K+]
InChIInChI=1S/C28H56O5S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(33-27(2)29)26-34(30,31)32;;/h28H,3-26H2,1-2H3,(H,30,31,32);;/q;+1;-1
InChIKeyIIXJZXFOZBXHCN-UHFFFAOYSA-N
MW544.92 g/mol
LogP5.91
Rot. Bonds26

About potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride

potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride (PubChem CID 173428407) has the molecular formula C28H57KO5S and a molecular weight of 544.92 g/mol. Its IUPAC name is potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namepotassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride
PubChem CID173428407
Molecular FormulaC28H57KO5S
Molecular Weight544.92 g/mol
Exact Mass544.36
IUPAC Namepotassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(CS(=O)(=O)O)OC(C)=O.[H-].[K+]
InChIInChI=1S/C28H56O5S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(33-27(2)29)26-34(30,31)32;;/h28H,3-26H2,1-2H3,(H,30,31,32);;/q;+1;-1
InChIKeyIIXJZXFOZBXHCN-UHFFFAOYSA-N
XLogP5.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.92
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-nonan-3-yl] acetate
CID 76967958
sodium;hydride;2-methoxypentadecane-1-sulfonic acid
CID 173458988
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
(3R)-3-acetyloxynonanoic acid
CID 54016264
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
9-acetyloxydocosanoic acid
CID 86038226
9-acetyloxyhexadecanoic acid
CID 134813994
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
1-acetyloxytetradecyl acetate
CID 88785738
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681

Frequently Asked Questions

What is the IUPAC name of potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride?
The IUPAC name of potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride (CID 173428407) is potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride.
What is the SMILES notation for potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride?
The canonical SMILES for potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride is CCCCCCCCCCCCCCCCCCCCCCCCC(CS(=O)(=O)O)OC(C)=O.[H-].[K+].
What is the InChIKey of potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride?
The InChIKey is IIXJZXFOZBXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O5S.K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(33-27(2)29)26-34(30,31)32;;/h28H,3-26H2,1-2H3,(H,30,31,32);;/q;+1;-1.
What are the key properties of potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride?
potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride has a molecular weight of 544.92 g/mol, XLogP of 5.91, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride is sourced from PubChem (CID 173428407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).