2-ethylhexyl sulfate;hydron

C8H18O4S — CID 173139000

IUPAC2-ethylhexyl sulfate;hydron
SMILESCCCCC(CC)COS(=O)(=O)[O-].[H+]
InChIInChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChIKeyMHGOKSLTIUHUBF-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.79
Rot. Bonds7

About 2-ethylhexyl sulfate;hydron

2-ethylhexyl sulfate;hydron (PubChem CID 173139000) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-ethylhexyl sulfate;hydron.

Molecular Properties

Compound Name2-ethylhexyl sulfate;hydron
PubChem CID173139000
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name2-ethylhexyl sulfate;hydron
SMILESCCCCC(CC)COS(=O)(=O)[O-].[H+]
InChIInChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChIKeyMHGOKSLTIUHUBF-UHFFFAOYSA-N
XLogP1.79
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl sulfate;hydron?
The IUPAC name of 2-ethylhexyl sulfate;hydron (CID 173139000) is 2-ethylhexyl sulfate;hydron.
What is the SMILES notation for 2-ethylhexyl sulfate;hydron?
The canonical SMILES for 2-ethylhexyl sulfate;hydron is CCCCC(CC)COS(=O)(=O)[O-].[H+].
What is the InChIKey of 2-ethylhexyl sulfate;hydron?
The InChIKey is MHGOKSLTIUHUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11).
What are the key properties of 2-ethylhexyl sulfate;hydron?
2-ethylhexyl sulfate;hydron has a molecular weight of 210.29 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl sulfate;hydron is sourced from PubChem (CID 173139000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).