dodecan-5-yl hydrogen sulfate;zinc

C12H26O4SZn — CID 174762801

IUPACdodecan-5-yl hydrogen sulfate;zinc
SMILESCCCCCCCC(CCCC)OS(=O)(=O)O.[Zn]
InChIInChI=1S/C12H26O4S.Zn/c1-3-5-7-8-9-11-12(10-6-4-2)16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);
InChIKeyBJXBJVCGGGUALO-UHFFFAOYSA-N
MW331.79 g/mol
LogP3.72
Rot. Bonds11

About dodecan-5-yl hydrogen sulfate;zinc

dodecan-5-yl hydrogen sulfate;zinc (PubChem CID 174762801) has the molecular formula C12H26O4SZn and a molecular weight of 331.79 g/mol. Its IUPAC name is dodecan-5-yl hydrogen sulfate;zinc.

Molecular Properties

Compound Namedodecan-5-yl hydrogen sulfate;zinc
PubChem CID174762801
Molecular FormulaC12H26O4SZn
Molecular Weight331.79 g/mol
Exact Mass330.08
IUPAC Namedodecan-5-yl hydrogen sulfate;zinc
SMILESCCCCCCCC(CCCC)OS(=O)(=O)O.[Zn]
InChIInChI=1S/C12H26O4S.Zn/c1-3-5-7-8-9-11-12(10-6-4-2)16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);
InChIKeyBJXBJVCGGGUALO-UHFFFAOYSA-N
XLogP3.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
decan-3-yl hydrogen sulfate
CID 88755449
2-oxononadecan-10-yl hydrogen sulfate
CID 158336090
decan-5-yl hydrogen sulfate;2-methyloctan-3-yl hydrogen sulfate
CID 162150840
dimethyl(2-sulfooxydodecyl)sulfanium
CID 134927998
1-(dimethylamino)tetradecan-2-yl hydrogen sulfate
CID 88639547
octadecan-9-yl sulfo sulfate
CID 154422856
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
sodium octadecan-5-yl sulfate
CID 172840129
sodium nonadecan-5-yl sulfate
CID 175685922

Frequently Asked Questions

What is the IUPAC name of dodecan-5-yl hydrogen sulfate;zinc?
The IUPAC name of dodecan-5-yl hydrogen sulfate;zinc (CID 174762801) is dodecan-5-yl hydrogen sulfate;zinc.
What is the SMILES notation for dodecan-5-yl hydrogen sulfate;zinc?
The canonical SMILES for dodecan-5-yl hydrogen sulfate;zinc is CCCCCCCC(CCCC)OS(=O)(=O)O.[Zn].
What is the InChIKey of dodecan-5-yl hydrogen sulfate;zinc?
The InChIKey is BJXBJVCGGGUALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.Zn/c1-3-5-7-8-9-11-12(10-6-4-2)16-17(13,14)15;/h12H,3-11H2,1-2H3,(H,13,14,15);.
What are the key properties of dodecan-5-yl hydrogen sulfate;zinc?
dodecan-5-yl hydrogen sulfate;zinc has a molecular weight of 331.79 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-5-yl hydrogen sulfate;zinc is sourced from PubChem (CID 174762801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).