sodium 2-octadecanoyloxysulfonylethanolate

C20H39NaO5S — CID 130403945

IUPACsodium 2-octadecanoyloxysulfonylethanolate
SMILESCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)CC[O-].[Na+]
InChIInChI=1S/C20H39O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)25-26(23,24)19-18-21;/h2-19H2,1H3;/q-1;+1
InChIKeyDWVWFEKZYSAATC-UHFFFAOYSA-N
MW414.58 g/mol
LogP1.49
Rot. Bonds19

About sodium 2-octadecanoyloxysulfonylethanolate

sodium 2-octadecanoyloxysulfonylethanolate (PubChem CID 130403945) has the molecular formula C20H39NaO5S and a molecular weight of 414.58 g/mol. Its IUPAC name is sodium 2-octadecanoyloxysulfonylethanolate.

Molecular Properties

Compound Namesodium 2-octadecanoyloxysulfonylethanolate
PubChem CID130403945
Molecular FormulaC20H39NaO5S
Molecular Weight414.58 g/mol
Exact Mass414.24
IUPAC Namesodium 2-octadecanoyloxysulfonylethanolate
SMILESCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)CC[O-].[Na+]
InChIInChI=1S/C20H39O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)25-26(23,24)19-18-21;/h2-19H2,1H3;/q-1;+1
InChIKeyDWVWFEKZYSAATC-UHFFFAOYSA-N
XLogP1.49
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze sodium 2-octadecanoyloxysulfonylethanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethylsulfonyl hexanoate
CID 23466399
sodium 2-dodecanoyloxysulfonylethyl(methyl)azanide
CID 23678907
bis(tetradecylsulfonyl) butanedioate
CID 57157318
potassium;hydride;2-hydroxyethylsulfonyl decanoate
CID 173291216
sodium 4-oxo-4-tridecylsulfonyloxybutanoate
CID 174263731
2-aminoethylsulfonyl pentacosa-10,12-diynoate
CID 54401248
sodium;decanoyl sulfate;ethoxyethane
CID 155316659
disodium;hexadecanoyl hexadecanoate;sulfate
CID 175257807
calcium;hydride;sulfo octadecanoate
CID 173018133
sodium hexadec-9-enoyl sulfate
CID 173151539
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942
sodium;dodecylsulfonyl acetate;hydride
CID 173360678

Frequently Asked Questions

What is the IUPAC name of sodium 2-octadecanoyloxysulfonylethanolate?
The IUPAC name of sodium 2-octadecanoyloxysulfonylethanolate (CID 130403945) is sodium 2-octadecanoyloxysulfonylethanolate.
What is the SMILES notation for sodium 2-octadecanoyloxysulfonylethanolate?
The canonical SMILES for sodium 2-octadecanoyloxysulfonylethanolate is CCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)CC[O-].[Na+].
What is the InChIKey of sodium 2-octadecanoyloxysulfonylethanolate?
The InChIKey is DWVWFEKZYSAATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)25-26(23,24)19-18-21;/h2-19H2,1H3;/q-1;+1.
What are the key properties of sodium 2-octadecanoyloxysulfonylethanolate?
sodium 2-octadecanoyloxysulfonylethanolate has a molecular weight of 414.58 g/mol, XLogP of 1.49, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-octadecanoyloxysulfonylethanolate is sourced from PubChem (CID 130403945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).