bis(11-sulfanylundecyl) sulfate

C22H46O4S3 — CID 87552844

IUPACbis(11-sulfanylundecyl) sulfate
SMILESO=S(=O)(OCCCCCCCCCCCS)OCCCCCCCCCCCS
InChIInChI=1S/C22H46O4S3/c23-29(24,25-19-15-11-7-3-1-5-9-13-17-21-27)26-20-16-12-8-4-2-6-10-14-18-22-28/h27-28H,1-22H2
InChIKeyDTSHVIVIIYIVTJ-UHFFFAOYSA-N
MW470.81 g/mol
LogP7.15
Rot. Bonds24

About bis(11-sulfanylundecyl) sulfate

bis(11-sulfanylundecyl) sulfate (PubChem CID 87552844) has the molecular formula C22H46O4S3 and a molecular weight of 470.81 g/mol. Its IUPAC name is bis(11-sulfanylundecyl) sulfate.

Molecular Properties

Compound Namebis(11-sulfanylundecyl) sulfate
PubChem CID87552844
Molecular FormulaC22H46O4S3
Molecular Weight470.81 g/mol
Exact Mass470.26
IUPAC Namebis(11-sulfanylundecyl) sulfate
SMILESO=S(=O)(OCCCCCCCCCCCS)OCCCCCCCCCCCS
InChIInChI=1S/C22H46O4S3/c23-29(24,25-19-15-11-7-3-1-5-9-13-17-21-27)26-20-16-12-8-4-2-6-10-14-18-22-28/h27-28H,1-22H2
InChIKeyDTSHVIVIIYIVTJ-UHFFFAOYSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis(11-sulfanylundecyl) sulfate 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

12-sulfanyldodecyl hydrogen sulfate
CID 118452917
dodecyl 2-sulfanylethyl sulfate
CID 88509684
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
1-(2-chlorosulfonyloxyethoxy)-11-sulfanylundecane
CID 59422648
ethyl octyl sulfate
CID 22483719
1-silylsulfonyloxy-3-sulfanylpropane
CID 175054510
bis(3-hexoxypropyl) sulfate
CID 139845289

Frequently Asked Questions

What is the IUPAC name of bis(11-sulfanylundecyl) sulfate?
The IUPAC name of bis(11-sulfanylundecyl) sulfate (CID 87552844) is bis(11-sulfanylundecyl) sulfate.
What is the SMILES notation for bis(11-sulfanylundecyl) sulfate?
The canonical SMILES for bis(11-sulfanylundecyl) sulfate is O=S(=O)(OCCCCCCCCCCCS)OCCCCCCCCCCCS.
What is the InChIKey of bis(11-sulfanylundecyl) sulfate?
The InChIKey is DTSHVIVIIYIVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4S3/c23-29(24,25-19-15-11-7-3-1-5-9-13-17-21-27)26-20-16-12-8-4-2-6-10-14-18-22-28/h27-28H,1-22H2.
What are the key properties of bis(11-sulfanylundecyl) sulfate?
bis(11-sulfanylundecyl) sulfate has a molecular weight of 470.81 g/mol, XLogP of 7.15, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-sulfanylundecyl) sulfate is sourced from PubChem (CID 87552844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).