potassium 1-oxoundecane-1-sulfonate

C11H21KO4S — CID 175528830

IUPACpotassium 1-oxoundecane-1-sulfonate
SMILESCCCCCCCCCCC(=O)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C11H22O4S.K/c1-2-3-4-5-6-7-8-9-10-11(12)16(13,14)15;/h2-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyCAJHQOLQBQSDBJ-UHFFFAOYSA-M
MW288.45 g/mol
LogP-0.41
Rot. Bonds9

About potassium 1-oxoundecane-1-sulfonate

potassium 1-oxoundecane-1-sulfonate (PubChem CID 175528830) has the molecular formula C11H21KO4S and a molecular weight of 288.45 g/mol. Its IUPAC name is potassium 1-oxoundecane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1-oxoundecane-1-sulfonate
PubChem CID175528830
Molecular FormulaC11H21KO4S
Molecular Weight288.45 g/mol
Exact Mass288.08
IUPAC Namepotassium 1-oxoundecane-1-sulfonate
SMILESCCCCCCCCCCC(=O)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C11H22O4S.K/c1-2-3-4-5-6-7-8-9-10-11(12)16(13,14)15;/h2-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyCAJHQOLQBQSDBJ-UHFFFAOYSA-M
XLogP-0.41
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 5-0.41
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;1-oxooctadecane-1-sulfonic acid
CID 174605626
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
aluminum;magnesium;octadecanoate;sulfate
CID 158620675
aluminum;octadecanoate;sulfate;hydrate
CID 175403950
potassium pentadecanoate
CID 23696764
potassium heptanoate
CID 23681741
silver octanoate
CID 15250566
potassium decanoate
CID 23688501
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
potassium heptadecanoate
CID 23668524
lithium octatriacontanoate
CID 139791501

Frequently Asked Questions

What is the IUPAC name of potassium 1-oxoundecane-1-sulfonate?
The IUPAC name of potassium 1-oxoundecane-1-sulfonate (CID 175528830) is potassium 1-oxoundecane-1-sulfonate.
What is the SMILES notation for potassium 1-oxoundecane-1-sulfonate?
The canonical SMILES for potassium 1-oxoundecane-1-sulfonate is CCCCCCCCCCC(=O)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1-oxoundecane-1-sulfonate?
The InChIKey is CAJHQOLQBQSDBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O4S.K/c1-2-3-4-5-6-7-8-9-10-11(12)16(13,14)15;/h2-10H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 1-oxoundecane-1-sulfonate?
potassium 1-oxoundecane-1-sulfonate has a molecular weight of 288.45 g/mol, XLogP of -0.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-oxoundecane-1-sulfonate is sourced from PubChem (CID 175528830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).