1,1-diethoxydodecyl hydrogen sulfate

C16H34O6S — CID 22673001

IUPAC1,1-diethoxydodecyl hydrogen sulfate
SMILESCCCCCCCCCCCC(OCC)(OCC)OS(=O)(=O)O
InChIInChI=1S/C16H34O6S/c1-4-7-8-9-10-11-12-13-14-15-16(20-5-2,21-6-3)22-23(17,18)19/h4-15H2,1-3H3,(H,17,18,19)
InChIKeyZVQJCHXSWQZBPZ-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.45
Rot. Bonds16

About 1,1-diethoxydodecyl hydrogen sulfate

1,1-diethoxydodecyl hydrogen sulfate (PubChem CID 22673001) has the molecular formula C16H34O6S and a molecular weight of 354.51 g/mol. Its IUPAC name is 1,1-diethoxydodecyl hydrogen sulfate.

Molecular Properties

Compound Name1,1-diethoxydodecyl hydrogen sulfate
PubChem CID22673001
Molecular FormulaC16H34O6S
Molecular Weight354.51 g/mol
Exact Mass354.21
IUPAC Name1,1-diethoxydodecyl hydrogen sulfate
SMILESCCCCCCCCCCCC(OCC)(OCC)OS(=O)(=O)O
InChIInChI=1S/C16H34O6S/c1-4-7-8-9-10-11-12-13-14-15-16(20-5-2,21-6-3)22-23(17,18)19/h4-15H2,1-3H3,(H,17,18,19)
InChIKeyZVQJCHXSWQZBPZ-UHFFFAOYSA-N
XLogP4.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ruthenium;1,1,1-triethoxydecane
CID 157324278
[1,1-diethoxy-2-(2-octylphenoxy)ethyl] hydrogen sulfate
CID 23028152
13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
CID 141017860
19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
CID 141017866
[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
CID 141087746
(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
CID 175528705
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
sulfuric acid;tridecane
CID 91872702
methyl hydrogen sulfate;2-methylnonadecan-2-amine
CID 173392018
2,2-dihydroxyoctadecyl hydrogen sulfate
CID 175886358
1,1,2,2,3-pentaethoxydecyl hydrogen sulfate
CID 88642884
2-ethoxytetradecan-2-ol
CID 154401470

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxydodecyl hydrogen sulfate?
The IUPAC name of 1,1-diethoxydodecyl hydrogen sulfate (CID 22673001) is 1,1-diethoxydodecyl hydrogen sulfate.
What is the SMILES notation for 1,1-diethoxydodecyl hydrogen sulfate?
The canonical SMILES for 1,1-diethoxydodecyl hydrogen sulfate is CCCCCCCCCCCC(OCC)(OCC)OS(=O)(=O)O.
What is the InChIKey of 1,1-diethoxydodecyl hydrogen sulfate?
The InChIKey is ZVQJCHXSWQZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O6S/c1-4-7-8-9-10-11-12-13-14-15-16(20-5-2,21-6-3)22-23(17,18)19/h4-15H2,1-3H3,(H,17,18,19).
What are the key properties of 1,1-diethoxydodecyl hydrogen sulfate?
1,1-diethoxydodecyl hydrogen sulfate has a molecular weight of 354.51 g/mol, XLogP of 4.45, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxydodecyl hydrogen sulfate is sourced from PubChem (CID 22673001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).