sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate

C15H27NaO7S — CID 20717454

IUPACsodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SOO[O-])C(=O)OCCC.[Na+]
InChIInChI=1S/C15H28O7S.Na/c1-4-7-8-12(6-3)11-20-14(16)10-13(23-22-21-18)15(17)19-9-5-2;/h12-13,18H,4-11H2,1-3H3;/q;+1/p-1
InChIKeyYLOQIHDFBLVZGE-UHFFFAOYSA-M
MW374.43 g/mol
LogP-0.67
Rot. Bonds14

About sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate

sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate (PubChem CID 20717454) has the molecular formula C15H27NaO7S and a molecular weight of 374.43 g/mol. Its IUPAC name is sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate.

Molecular Properties

Compound Namesodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate
PubChem CID20717454
Molecular FormulaC15H27NaO7S
Molecular Weight374.43 g/mol
Exact Mass374.14
IUPAC Namesodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SOO[O-])C(=O)OCCC.[Na+]
InChIInChI=1S/C15H28O7S.Na/c1-4-7-8-12(6-3)11-20-14(16)10-13(23-22-21-18)15(17)19-9-5-2;/h12-13,18H,4-11H2,1-3H3;/q;+1/p-1
InChIKeyYLOQIHDFBLVZGE-UHFFFAOYSA-M
XLogP-0.67
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 5-0.67
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate?
The IUPAC name of sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate (CID 20717454) is sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate.
What is the SMILES notation for sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate?
The canonical SMILES for sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate is CCCCC(CC)COC(=O)CC(SOO[O-])C(=O)OCCC.[Na+].
What is the InChIKey of sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate?
The InChIKey is YLOQIHDFBLVZGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28O7S.Na/c1-4-7-8-12(6-3)11-20-14(16)10-13(23-22-21-18)15(17)19-9-5-2;/h12-13,18H,4-11H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate?
sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate has a molecular weight of 374.43 g/mol, XLogP of -0.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-O-(2-ethylhexyl) 1-O-propyl 2-oxidoperoxysulfanylbutanedioate is sourced from PubChem (CID 20717454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).