18-oxooctadecyl hydrogen sulfate

C18H36O5S — CID 54176030

IUPAC18-oxooctadecyl hydrogen sulfate
SMILESO=CCCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C18H36O5S/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-24(20,21)22/h17H,1-16,18H2,(H,20,21,22)
InChIKeyOYKUKXGGFQTBKO-UHFFFAOYSA-N
MW364.55 g/mol
LogP5.25
Rot. Bonds19

About 18-oxooctadecyl hydrogen sulfate

18-oxooctadecyl hydrogen sulfate (PubChem CID 54176030) has the molecular formula C18H36O5S and a molecular weight of 364.55 g/mol. Its IUPAC name is 18-oxooctadecyl hydrogen sulfate.

Molecular Properties

Compound Name18-oxooctadecyl hydrogen sulfate
PubChem CID54176030
Molecular FormulaC18H36O5S
Molecular Weight364.55 g/mol
Exact Mass364.23
IUPAC Name18-oxooctadecyl hydrogen sulfate
SMILESO=CCCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C18H36O5S/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-24(20,21)22/h17H,1-16,18H2,(H,20,21,22)
InChIKeyOYKUKXGGFQTBKO-UHFFFAOYSA-N
XLogP5.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetradec-9-enyl hydrogen sulfate
CID 123445931
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
[(Z)-oct-5-enyl] hydrogen sulfate
CID 10058896
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
12-sulfanyldodecyl hydrogen sulfate
CID 118452917
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064

Frequently Asked Questions

What is the IUPAC name of 18-oxooctadecyl hydrogen sulfate?
The IUPAC name of 18-oxooctadecyl hydrogen sulfate (CID 54176030) is 18-oxooctadecyl hydrogen sulfate.
What is the SMILES notation for 18-oxooctadecyl hydrogen sulfate?
The canonical SMILES for 18-oxooctadecyl hydrogen sulfate is O=CCCCCCCCCCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of 18-oxooctadecyl hydrogen sulfate?
The InChIKey is OYKUKXGGFQTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5S/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-24(20,21)22/h17H,1-16,18H2,(H,20,21,22).
What are the key properties of 18-oxooctadecyl hydrogen sulfate?
18-oxooctadecyl hydrogen sulfate has a molecular weight of 364.55 g/mol, XLogP of 5.25, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxooctadecyl hydrogen sulfate is sourced from PubChem (CID 54176030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).