2-oxononadecan-10-yl hydrogen sulfate

C19H38O5S — CID 158336090

IUPAC2-oxononadecan-10-yl hydrogen sulfate
SMILESCCCCCCCCCC(CCCCCCCC(C)=O)OS(=O)(=O)O
InChIInChI=1S/C19H38O5S/c1-3-4-5-6-7-10-13-16-19(24-25(21,22)23)17-14-11-8-9-12-15-18(2)20/h19H,3-17H2,1-2H3,(H,21,22,23)
InChIKeyJDDZWWQVTLLBDM-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.63
Rot. Bonds18

About 2-oxononadecan-10-yl hydrogen sulfate

2-oxononadecan-10-yl hydrogen sulfate (PubChem CID 158336090) has the molecular formula C19H38O5S and a molecular weight of 378.58 g/mol. Its IUPAC name is 2-oxononadecan-10-yl hydrogen sulfate.

Molecular Properties

Compound Name2-oxononadecan-10-yl hydrogen sulfate
PubChem CID158336090
Molecular FormulaC19H38O5S
Molecular Weight378.58 g/mol
Exact Mass378.24
IUPAC Name2-oxononadecan-10-yl hydrogen sulfate
SMILESCCCCCCCCCC(CCCCCCCC(C)=O)OS(=O)(=O)O
InChIInChI=1S/C19H38O5S/c1-3-4-5-6-7-10-13-16-19(24-25(21,22)23)17-14-11-8-9-12-15-18(2)20/h19H,3-17H2,1-2H3,(H,21,22,23)
InChIKeyJDDZWWQVTLLBDM-UHFFFAOYSA-N
XLogP5.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.63
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

dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
decan-3-yl hydrogen sulfate
CID 88755449
CID 71439638
CID 71439638
dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
CID 20838605
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
nonatriacontan-2-one
CID 141365496
octadecakis(hexane);nonan-2-one
CID 173226284
decan-2-one
CID 12741

Frequently Asked Questions

What is the IUPAC name of 2-oxononadecan-10-yl hydrogen sulfate?
The IUPAC name of 2-oxononadecan-10-yl hydrogen sulfate (CID 158336090) is 2-oxononadecan-10-yl hydrogen sulfate.
What is the SMILES notation for 2-oxononadecan-10-yl hydrogen sulfate?
The canonical SMILES for 2-oxononadecan-10-yl hydrogen sulfate is CCCCCCCCCC(CCCCCCCC(C)=O)OS(=O)(=O)O.
What is the InChIKey of 2-oxononadecan-10-yl hydrogen sulfate?
The InChIKey is JDDZWWQVTLLBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5S/c1-3-4-5-6-7-10-13-16-19(24-25(21,22)23)17-14-11-8-9-12-15-18(2)20/h19H,3-17H2,1-2H3,(H,21,22,23).
What are the key properties of 2-oxononadecan-10-yl hydrogen sulfate?
2-oxononadecan-10-yl hydrogen sulfate has a molecular weight of 378.58 g/mol, XLogP of 5.63, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxononadecan-10-yl hydrogen sulfate is sourced from PubChem (CID 158336090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).