ethyl hexadecan-4-yl sulfate

C18H38O4S — CID 174417730

IUPACethyl hexadecan-4-yl sulfate
SMILESCCCCCCCCCCCCC(CCC)OS(=O)(=O)OCC
InChIInChI=1S/C18H38O4S/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)22-23(19,20)21-6-3/h18H,4-17H2,1-3H3
InChIKeyWFNJSKCJQJVMJT-UHFFFAOYSA-N
MW350.57 g/mol
LogP5.76
Rot. Bonds17

About ethyl hexadecan-4-yl sulfate

ethyl hexadecan-4-yl sulfate (PubChem CID 174417730) has the molecular formula C18H38O4S and a molecular weight of 350.57 g/mol. Its IUPAC name is ethyl hexadecan-4-yl sulfate.

Molecular Properties

Compound Nameethyl hexadecan-4-yl sulfate
PubChem CID174417730
Molecular FormulaC18H38O4S
Molecular Weight350.57 g/mol
Exact Mass350.25
IUPAC Nameethyl hexadecan-4-yl sulfate
SMILESCCCCCCCCCCCCC(CCC)OS(=O)(=O)OCC
InChIInChI=1S/C18H38O4S/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)22-23(19,20)21-6-3/h18H,4-17H2,1-3H3
InChIKeyWFNJSKCJQJVMJT-UHFFFAOYSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl hexadecan-4-yl sulfate 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

azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
sodium;ethyl octadecan-9-yloxy sulfate;hydride
CID 174994159
octadecan-9-yl sulfo sulfate
CID 154422856
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
1-aminooctan-3-yl ethoxy sulfate
CID 174386432
4-ethoxydodecane;sulfuric acid
CID 87841741
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
sodium nonadecan-5-yl sulfate
CID 175685922

Frequently Asked Questions

What is the IUPAC name of ethyl hexadecan-4-yl sulfate?
The IUPAC name of ethyl hexadecan-4-yl sulfate (CID 174417730) is ethyl hexadecan-4-yl sulfate.
What is the SMILES notation for ethyl hexadecan-4-yl sulfate?
The canonical SMILES for ethyl hexadecan-4-yl sulfate is CCCCCCCCCCCCC(CCC)OS(=O)(=O)OCC.
What is the InChIKey of ethyl hexadecan-4-yl sulfate?
The InChIKey is WFNJSKCJQJVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4S/c1-4-7-8-9-10-11-12-13-14-15-17-18(16-5-2)22-23(19,20)21-6-3/h18H,4-17H2,1-3H3.
What are the key properties of ethyl hexadecan-4-yl sulfate?
ethyl hexadecan-4-yl sulfate has a molecular weight of 350.57 g/mol, XLogP of 5.76, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexadecan-4-yl sulfate is sourced from PubChem (CID 174417730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).