1-dodecoxyethyl hydrogen sulfate

C14H30O5S — CID 20975887

IUPAC1-dodecoxyethyl hydrogen sulfate
SMILESCCCCCCCCCCCCOC(C)OS(=O)(=O)O
InChIInChI=1S/C14H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)19-20(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17)
InChIKeyILJDWBGBHCYKGC-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.09
Rot. Bonds14

About 1-dodecoxyethyl hydrogen sulfate

1-dodecoxyethyl hydrogen sulfate (PubChem CID 20975887) has the molecular formula C14H30O5S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-dodecoxyethyl hydrogen sulfate.

Molecular Properties

Compound Name1-dodecoxyethyl hydrogen sulfate
PubChem CID20975887
Molecular FormulaC14H30O5S
Molecular Weight310.46 g/mol
Exact Mass310.18
IUPAC Name1-dodecoxyethyl hydrogen sulfate
SMILESCCCCCCCCCCCCOC(C)OS(=O)(=O)O
InChIInChI=1S/C14H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)19-20(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17)
InChIKeyILJDWBGBHCYKGC-UHFFFAOYSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

azane;1-propan-2-yloxydodecane;sulfuric acid
CID 175080413
bis(1-butoxyethyl) sulfate
CID 88713543
octadecyl 2-sulfooxypropanoate
CID 18954974
octyl (2R)-2-sulfooxypropanoate
CID 129387074
1-pentoxyethanesulfonic acid
CID 174976726
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
hexyl 3-sulfooxybutanoate
CID 18955074
sodium 1-(1-dodecoxyethoxy)ethyl sulfate
CID 23719523
1-(1-hexoxyethoxy)ethanol
CID 22559456
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
sodium dodecyl 3-sulfooxybutanoate
CID 18955087
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxyethyl hydrogen sulfate?
The IUPAC name of 1-dodecoxyethyl hydrogen sulfate (CID 20975887) is 1-dodecoxyethyl hydrogen sulfate.
What is the SMILES notation for 1-dodecoxyethyl hydrogen sulfate?
The canonical SMILES for 1-dodecoxyethyl hydrogen sulfate is CCCCCCCCCCCCOC(C)OS(=O)(=O)O.
What is the InChIKey of 1-dodecoxyethyl hydrogen sulfate?
The InChIKey is ILJDWBGBHCYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)19-20(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17).
What are the key properties of 1-dodecoxyethyl hydrogen sulfate?
1-dodecoxyethyl hydrogen sulfate has a molecular weight of 310.46 g/mol, XLogP of 4.09, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxyethyl hydrogen sulfate is sourced from PubChem (CID 20975887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).