4-ethylhexyl hydrogen sulfate

C8H18O4S — CID 23178908

IUPAC4-ethylhexyl hydrogen sulfate
SMILESCCC(CC)CCCOS(=O)(=O)O
InChIInChI=1S/C8H18O4S/c1-3-8(4-2)6-5-7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChIKeyARJLUFJFPPRFOQ-UHFFFAOYSA-N
MW210.29 g/mol
LogP2.02
Rot. Bonds7

About 4-ethylhexyl hydrogen sulfate

4-ethylhexyl hydrogen sulfate (PubChem CID 23178908) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 4-ethylhexyl hydrogen sulfate.

Molecular Properties

Compound Name4-ethylhexyl hydrogen sulfate
PubChem CID23178908
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name4-ethylhexyl hydrogen sulfate
SMILESCCC(CC)CCCOS(=O)(=O)O
InChIInChI=1S/C8H18O4S/c1-3-8(4-2)6-5-7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChIKeyARJLUFJFPPRFOQ-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylhexyl hydrogen sulfate?
The IUPAC name of 4-ethylhexyl hydrogen sulfate (CID 23178908) is 4-ethylhexyl hydrogen sulfate.
What is the SMILES notation for 4-ethylhexyl hydrogen sulfate?
The canonical SMILES for 4-ethylhexyl hydrogen sulfate is CCC(CC)CCCOS(=O)(=O)O.
What is the InChIKey of 4-ethylhexyl hydrogen sulfate?
The InChIKey is ARJLUFJFPPRFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-3-8(4-2)6-5-7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11).
What are the key properties of 4-ethylhexyl hydrogen sulfate?
4-ethylhexyl hydrogen sulfate has a molecular weight of 210.29 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhexyl hydrogen sulfate is sourced from PubChem (CID 23178908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).