potassium octan-2-yl sulfate

C8H17KO4S — CID 101286744

IUPACpotassium octan-2-yl sulfate
SMILESCCCCCCC(C)OS(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H18O4S.K/c1-3-4-5-6-7-8(2)12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyBAJVFXPESILQEJ-UHFFFAOYSA-M
MW248.38 g/mol
LogP-1.17
Rot. Bonds7

About potassium octan-2-yl sulfate

potassium octan-2-yl sulfate (PubChem CID 101286744) has the molecular formula C8H17KO4S and a molecular weight of 248.38 g/mol. Its IUPAC name is potassium octan-2-yl sulfate.

Molecular Properties

Compound Namepotassium octan-2-yl sulfate
PubChem CID101286744
Molecular FormulaC8H17KO4S
Molecular Weight248.38 g/mol
Exact Mass248.05
IUPAC Namepotassium octan-2-yl sulfate
SMILESCCCCCCC(C)OS(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H18O4S.K/c1-3-4-5-6-7-8(2)12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyBAJVFXPESILQEJ-UHFFFAOYSA-M
XLogP-1.17
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 ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azanium dodecan-2-yl sulfate
CID 141333110
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
octan-2-yl ethanesulfonate
CID 89439714
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
heptan-2-yl ethanesulfonate
CID 89439773
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
2-nitrosulfonyloxyoctane
CID 174611671
sodium 5-methylpentadecan-6-yl sulfate
CID 118576675
[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
CID 124674172

Frequently Asked Questions

What is the IUPAC name of potassium octan-2-yl sulfate?
The IUPAC name of potassium octan-2-yl sulfate (CID 101286744) is potassium octan-2-yl sulfate.
What is the SMILES notation for potassium octan-2-yl sulfate?
The canonical SMILES for potassium octan-2-yl sulfate is CCCCCCC(C)OS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium octan-2-yl sulfate?
The InChIKey is BAJVFXPESILQEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O4S.K/c1-3-4-5-6-7-8(2)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 octan-2-yl sulfate?
potassium octan-2-yl sulfate has a molecular weight of 248.38 g/mol, XLogP of -1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium octan-2-yl sulfate is sourced from PubChem (CID 101286744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).