19-oxoicosyl hydrogen sulfate

C20H40O5S — CID 88640625

IUPAC19-oxoicosyl hydrogen sulfate
SMILESCC(=O)CCCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C20H40O5S/c1-20(21)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-26(22,23)24/h2-19H2,1H3,(H,22,23,24)
InChIKeyUUCFWIZZXQHRDK-UHFFFAOYSA-N
MW392.60 g/mol
LogP6.03
Rot. Bonds20

About 19-oxoicosyl hydrogen sulfate

19-oxoicosyl hydrogen sulfate (PubChem CID 88640625) has the molecular formula C20H40O5S and a molecular weight of 392.60 g/mol. Its IUPAC name is 19-oxoicosyl hydrogen sulfate.

Molecular Properties

Compound Name19-oxoicosyl hydrogen sulfate
PubChem CID88640625
Molecular FormulaC20H40O5S
Molecular Weight392.60 g/mol
Exact Mass392.26
IUPAC Name19-oxoicosyl hydrogen sulfate
SMILESCC(=O)CCCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C20H40O5S/c1-20(21)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-26(22,23)24/h2-19H2,1H3,(H,22,23,24)
InChIKeyUUCFWIZZXQHRDK-UHFFFAOYSA-N
XLogP6.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.60
LogP ≤ 56.03
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'}

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Related Compounds

5-oxononadecyl hydrogen sulfate
CID 175694233
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
sodium 5-oxohexyl sulfate
CID 175694794
sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
CID 174338183
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374
docosane-2,21-dione
CID 537416

Frequently Asked Questions

What is the IUPAC name of 19-oxoicosyl hydrogen sulfate?
The IUPAC name of 19-oxoicosyl hydrogen sulfate (CID 88640625) is 19-oxoicosyl hydrogen sulfate.
What is the SMILES notation for 19-oxoicosyl hydrogen sulfate?
The canonical SMILES for 19-oxoicosyl hydrogen sulfate is CC(=O)CCCCCCCCCCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of 19-oxoicosyl hydrogen sulfate?
The InChIKey is UUCFWIZZXQHRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5S/c1-20(21)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-26(22,23)24/h2-19H2,1H3,(H,22,23,24).
What are the key properties of 19-oxoicosyl hydrogen sulfate?
19-oxoicosyl hydrogen sulfate has a molecular weight of 392.60 g/mol, XLogP of 6.03, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxoicosyl hydrogen sulfate is sourced from PubChem (CID 88640625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).