potassium 2-ethylhexyl sulfate

C8H17KO4S — CID 23714921

IUPACpotassium 2-ethylhexyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H18O4S.K/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyJXSPBGQJJXVUSB-UHFFFAOYSA-M
MW248.38 g/mol
LogP-1.32
Rot. Bonds7

About potassium 2-ethylhexyl sulfate

potassium 2-ethylhexyl sulfate (PubChem CID 23714921) has the molecular formula C8H17KO4S and a molecular weight of 248.38 g/mol. Its IUPAC name is potassium 2-ethylhexyl sulfate.

Molecular Properties

Compound Namepotassium 2-ethylhexyl sulfate
PubChem CID23714921
Molecular FormulaC8H17KO4S
Molecular Weight248.38 g/mol
Exact Mass248.05
IUPAC Namepotassium 2-ethylhexyl sulfate
SMILESCCCCC(CC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H18O4S.K/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyJXSPBGQJJXVUSB-UHFFFAOYSA-M
XLogP-1.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 5-1.32
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 potassium 2-ethylhexyl sulfate?
The IUPAC name of potassium 2-ethylhexyl sulfate (CID 23714921) is potassium 2-ethylhexyl sulfate.
What is the SMILES notation for potassium 2-ethylhexyl sulfate?
The canonical SMILES for potassium 2-ethylhexyl sulfate is CCCCC(CC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-ethylhexyl sulfate?
The InChIKey is JXSPBGQJJXVUSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.K/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 2-ethylhexyl sulfate?
potassium 2-ethylhexyl sulfate has a molecular weight of 248.38 g/mol, XLogP of -1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-ethylhexyl sulfate is sourced from PubChem (CID 23714921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).