potassium 2-octadecyldocosyl sulfate

C40H81KO4S — CID 101289310

IUPACpotassium 2-octadecyldocosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C40H82O4S.K/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40(39-44-45(41,42)43)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h40H,3-39H2,1-2H3,(H,41,42,43);/q;+1/p-1
InChIKeyAGIXIPDPRBYLOT-UHFFFAOYSA-M
MW697.25 g/mol
LogP11.17
Rot. Bonds39

About potassium 2-octadecyldocosyl sulfate

potassium 2-octadecyldocosyl sulfate (PubChem CID 101289310) has the molecular formula C40H81KO4S and a molecular weight of 697.25 g/mol. Its IUPAC name is potassium 2-octadecyldocosyl sulfate.

Molecular Properties

Compound Namepotassium 2-octadecyldocosyl sulfate
PubChem CID101289310
Molecular FormulaC40H81KO4S
Molecular Weight697.25 g/mol
Exact Mass696.55
IUPAC Namepotassium 2-octadecyldocosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+]
InChIInChI=1S/C40H82O4S.K/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40(39-44-45(41,42)43)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h40H,3-39H2,1-2H3,(H,41,42,43);/q;+1/p-1
InChIKeyAGIXIPDPRBYLOT-UHFFFAOYSA-M
XLogP11.17
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.25
LogP ≤ 511.17
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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Frequently Asked Questions

What is the IUPAC name of potassium 2-octadecyldocosyl sulfate?
The IUPAC name of potassium 2-octadecyldocosyl sulfate (CID 101289310) is potassium 2-octadecyldocosyl sulfate.
What is the SMILES notation for potassium 2-octadecyldocosyl sulfate?
The canonical SMILES for potassium 2-octadecyldocosyl sulfate is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-octadecyldocosyl sulfate?
The InChIKey is AGIXIPDPRBYLOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H82O4S.K/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40(39-44-45(41,42)43)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h40H,3-39H2,1-2H3,(H,41,42,43);/q;+1/p-1.
What are the key properties of potassium 2-octadecyldocosyl sulfate?
potassium 2-octadecyldocosyl sulfate has a molecular weight of 697.25 g/mol, XLogP of 11.17, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-octadecyldocosyl sulfate is sourced from PubChem (CID 101289310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).