3,9-diethyltridecan-6-yl hydrogen sulfate

C17H36O4S — CID 11348297

IUPAC3,9-diethyltridecan-6-yl hydrogen sulfate
SMILESCCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)O
InChIInChI=1S/C17H36O4S/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,18,19,20)
InChIKeyMSYSDQBIFATOQW-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.39
Rot. Bonds14

About 3,9-diethyltridecan-6-yl hydrogen sulfate

3,9-diethyltridecan-6-yl hydrogen sulfate (PubChem CID 11348297) has the molecular formula C17H36O4S and a molecular weight of 336.54 g/mol. Its IUPAC name is 3,9-diethyltridecan-6-yl hydrogen sulfate.

Molecular Properties

Compound Name3,9-diethyltridecan-6-yl hydrogen sulfate
PubChem CID11348297
Molecular FormulaC17H36O4S
Molecular Weight336.54 g/mol
Exact Mass336.23
IUPAC Name3,9-diethyltridecan-6-yl hydrogen sulfate
SMILESCCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)O
InChIInChI=1S/C17H36O4S/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,18,19,20)
InChIKeyMSYSDQBIFATOQW-UHFFFAOYSA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium Tetradecyl Sulfate
CID 23665772
Tetradecyl hydrogen sulfate (ester)
CID 8771
6-Tridecanol, 3,9-diethyl-, hydrogen sulfate, sodium salt
CID 23719524
(7-Ethyl-2-methylundecan-4-yl) sulfate
CID 3711576
6-Methylheptyl Sulfate
CID 10353070
2,6-Dimethylheptyl hydrogen sulfate
CID 21630867
2-Butyloctyl sulfate
CID 135398111
(2R)-2,6-dimethylheptyl hydrogen sulfate
CID 10263052
7-Methyloctyl hydrogen sulfate
CID 161542
[(4R,7S)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate
CID 51382668
2,6-Dimethylheptyl sulfate
CID 11715738
[(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate
CID 163106130

Frequently Asked Questions

What is the IUPAC name of 3,9-diethyltridecan-6-yl hydrogen sulfate?
The IUPAC name of 3,9-diethyltridecan-6-yl hydrogen sulfate (CID 11348297) is 3,9-diethyltridecan-6-yl hydrogen sulfate.
What is the SMILES notation for 3,9-diethyltridecan-6-yl hydrogen sulfate?
The canonical SMILES for 3,9-diethyltridecan-6-yl hydrogen sulfate is CCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)O.
What is the InChIKey of 3,9-diethyltridecan-6-yl hydrogen sulfate?
The InChIKey is MSYSDQBIFATOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O4S/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,18,19,20).
What are the key properties of 3,9-diethyltridecan-6-yl hydrogen sulfate?
3,9-diethyltridecan-6-yl hydrogen sulfate has a molecular weight of 336.54 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diethyltridecan-6-yl hydrogen sulfate is sourced from PubChem (CID 11348297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).