sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate

C20H37NaO7S — CID 22950442

IUPACsodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SOO[O-])C(=O)OCC(CC)CCCC.[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-24-19(21)13-18(28-27-26-23)20(22)25-15-17(8-4)12-10-6-2;/h16-18,23H,5-15H2,1-4H3;/q;+1/p-1
InChIKeyCIGJPUZWTIQKET-UHFFFAOYSA-M
MW444.57 g/mol
LogP1.14
Rot. Bonds18

About sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate

sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate (PubChem CID 22950442) has the molecular formula C20H37NaO7S and a molecular weight of 444.57 g/mol. Its IUPAC name is sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate.

Molecular Properties

Compound Namesodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate
PubChem CID22950442
Molecular FormulaC20H37NaO7S
Molecular Weight444.57 g/mol
Exact Mass444.22
IUPAC Namesodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SOO[O-])C(=O)OCC(CC)CCCC.[Na+]
InChIInChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-24-19(21)13-18(28-27-26-23)20(22)25-15-17(8-4)12-10-6-2;/h16-18,23H,5-15H2,1-4H3;/q;+1/p-1
InChIKeyCIGJPUZWTIQKET-UHFFFAOYSA-M
XLogP1.14
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate?
The IUPAC name of sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate (CID 22950442) is sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate.
What is the SMILES notation for sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate?
The canonical SMILES for sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate is CCCCC(CC)COC(=O)CC(SOO[O-])C(=O)OCC(CC)CCCC.[Na+].
What is the InChIKey of sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate?
The InChIKey is CIGJPUZWTIQKET-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-24-19(21)13-18(28-27-26-23)20(22)25-15-17(8-4)12-10-6-2;/h16-18,23H,5-15H2,1-4H3;/q;+1/p-1.
What are the key properties of sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate?
sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate has a molecular weight of 444.57 g/mol, XLogP of 1.14, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(2-ethylhexyl) 2-oxidoperoxysulfanylbutanedioate is sourced from PubChem (CID 22950442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).