bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate

C20H38O7S — CID 22950443

IUPACbis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCC(CC)COC(=O)CC(SOOO)C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H38O7S/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
InChIKeyIRXFLXHTXBFVPN-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.33
Rot. Bonds18

About bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate

bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 22950443) has the molecular formula C20H38O7S and a molecular weight of 422.58 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate
PubChem CID22950443
Molecular FormulaC20H38O7S
Molecular Weight422.58 g/mol
Exact Mass422.23
IUPAC Namebis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCC(CC)COC(=O)CC(SOOO)C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H38O7S/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
InChIKeyIRXFLXHTXBFVPN-UHFFFAOYSA-N
XLogP5.33
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate (CID 22950443) is bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate is CCCCC(CC)COC(=O)CC(SOOO)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is IRXFLXHTXBFVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S/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.
What are the key properties of bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate?
bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 422.58 g/mol, XLogP of 5.33, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 22950443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).