1-hydroxyhenicosan-3-yl hydrogen sulfate

C21H44O5S — CID 150445681

IUPAC1-hydroxyhenicosan-3-yl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCO)OS(=O)(=O)O
InChIInChI=1S/C21H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-22)26-27(23,24)25/h21-22H,2-20H2,1H3,(H,23,24,25)
InChIKeyHMSGCWXHKVKKSE-UHFFFAOYSA-N
MW408.65 g/mol
LogP6.21
Rot. Bonds21

About 1-hydroxyhenicosan-3-yl hydrogen sulfate

1-hydroxyhenicosan-3-yl hydrogen sulfate (PubChem CID 150445681) has the molecular formula C21H44O5S and a molecular weight of 408.65 g/mol. Its IUPAC name is 1-hydroxyhenicosan-3-yl hydrogen sulfate.

Molecular Properties

Compound Name1-hydroxyhenicosan-3-yl hydrogen sulfate
PubChem CID150445681
Molecular FormulaC21H44O5S
Molecular Weight408.65 g/mol
Exact Mass408.29
IUPAC Name1-hydroxyhenicosan-3-yl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCO)OS(=O)(=O)O
InChIInChI=1S/C21H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-22)26-27(23,24)25/h21-22H,2-20H2,1H3,(H,23,24,25)
InChIKeyHMSGCWXHKVKKSE-UHFFFAOYSA-N
XLogP6.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
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'}

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Related Compounds

dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
decan-3-yl hydrogen sulfate
CID 88755449
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090
dimethyl(2-sulfooxydodecyl)sulfanium
CID 134927998
1-(dimethylamino)tetradecan-2-yl hydrogen sulfate
CID 88639547
octadecan-9-yl sulfo sulfate
CID 154422856
decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
CID 162150840
(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate
CID 153296853
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
sodium;hydride;2-methoxypentadecane-1-sulfonic acid
CID 173458988
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyhenicosan-3-yl hydrogen sulfate?
The IUPAC name of 1-hydroxyhenicosan-3-yl hydrogen sulfate (CID 150445681) is 1-hydroxyhenicosan-3-yl hydrogen sulfate.
What is the SMILES notation for 1-hydroxyhenicosan-3-yl hydrogen sulfate?
The canonical SMILES for 1-hydroxyhenicosan-3-yl hydrogen sulfate is CCCCCCCCCCCCCCCCCCC(CCO)OS(=O)(=O)O.
What is the InChIKey of 1-hydroxyhenicosan-3-yl hydrogen sulfate?
The InChIKey is HMSGCWXHKVKKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-22)26-27(23,24)25/h21-22H,2-20H2,1H3,(H,23,24,25).
What are the key properties of 1-hydroxyhenicosan-3-yl hydrogen sulfate?
1-hydroxyhenicosan-3-yl hydrogen sulfate has a molecular weight of 408.65 g/mol, XLogP of 6.21, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyhenicosan-3-yl hydrogen sulfate is sourced from PubChem (CID 150445681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).